1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one

C136H198N44O10S8 — CID 161275193

IUPAC1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one
SMILESO=C(Nc1nnc(N2CCN(C3CCCC3)CC2)s1)C(c1ccccc1)c1ccccc1.O=C(Nc1nnc(N2CCN(C3CCCC3)CC2)s1)NC12CC3CC(CC(C3)C1)C2.O=C(Nc1nnc(N2C[C@@H]3C[C@H]2CN3C2CCC2)s1)NC1CCCC1.O=C1CCCCN1c1nnc(N2CCN3CCCC3C2)s1.O=C1N(c2nnc(N3CCN(C4CCCC4)CC3)s2)CCN1C1CCCC1.O=C1N(c2nnc(N3CCNCC3)s2)CCN1C1CCCC1.O=C1OCCCN1c1nnc(N2CCN3CCCC3C2)s1.O=C1OCCN1c1nnc(N2CCN3CCCC3C2)s1
InChIInChI=1S/C25H29N5OS.C22H34N6OS.C19H30N6OS.C17H26N6OS.C14H22N6OS.C14H21N5OS.C13H19N5O2S.C12H17N5O2S/c31-23(22(19-9-3-1-4-10-19)20-11-5-2-6-12-20)26-24-27-28-25(32-24)30-17-15-29(16-18-30)21-13-7-8-14-21;29-19(24-22-12-15-9-16(13-22)11-17(10-15)14-22)23-20-25-26-21(30-20)28-7-5-27(6-8-28)18-3-1-2-4-18;26-19-24(16-7-3-4-8-16)13-14-25(19)18-21-20-17(27-18)23-11-9-22(10-12-23)15-5-1-2-6-15;24-15(18-11-4-1-2-5-11)19-16-20-21-17(25-16)23-10-13-8-14(23)9-22(13)12-6-3-7-12;21-14-19(11-3-1-2-4-11)9-10-20(14)13-17-16-12(22-13)18-7-5-15-6-8-18;20-12-5-1-2-7-19(12)14-16-15-13(21-14)18-9-8-17-6-3-4-11(17)10-18;19-13-18(5-2-8-20-13)12-15-14-11(21-12)17-7-6-16-4-1-3-10(16)9-17;18-12-17(6-7-19-12)11-14-13-10(20-11)16-5-4-15-3-1-2-9(15)8-16/h1-6,9-12,21-22H,7-8,13-18H2,(H,26,27,31);15-18H,1-14H2,(H2,23,24,25,29);15-16H,1-14H2;11-14H,1-10H2,(H2,18,19,20,24);11,15H,1-10H2;11H,1-10H2;10H,1-9H2;9H,1-8H2/t;;;13-,14-;;;;/m...0..../s1
InChIKeyVEIRUQQQWKZTDB-MZVMQYRUSA-N
MW2865.91 g/mol
LogP17.69
Rot. Bonds27

About 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one

1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one (PubChem CID 161275193) has the molecular formula C136H198N44O10S8 and a molecular weight of 2865.91 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one
PubChem CID161275193
Molecular FormulaC136H198N44O10S8
Molecular Weight2865.91 g/mol
Exact Mass2863.41
IUPAC Name1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one
SMILESO=C(Nc1nnc(N2CCN(C3CCCC3)CC2)s1)C(c1ccccc1)c1ccccc1.O=C(Nc1nnc(N2CCN(C3CCCC3)CC2)s1)NC12CC3CC(CC(C3)C1)C2.O=C(Nc1nnc(N2C[C@@H]3C[C@H]2CN3C2CCC2)s1)NC1CCCC1.O=C1CCCCN1c1nnc(N2CCN3CCCC3C2)s1.O=C1N(c2nnc(N3CCN(C4CCCC4)CC3)s2)CCN1C1CCCC1.O=C1N(c2nnc(N3CCNCC3)s2)CCN1C1CCCC1.O=C1OCCCN1c1nnc(N2CCN3CCCC3C2)s1.O=C1OCCN1c1nnc(N2CCN3CCCC3C2)s1
InChIInChI=1S/C25H29N5OS.C22H34N6OS.C19H30N6OS.C17H26N6OS.C14H22N6OS.C14H21N5OS.C13H19N5O2S.C12H17N5O2S/c31-23(22(19-9-3-1-4-10-19)20-11-5-2-6-12-20)26-24-27-28-25(32-24)30-17-15-29(16-18-30)21-13-7-8-14-21;29-19(24-22-12-15-9-16(13-22)11-17(10-15)14-22)23-20-25-26-21(30-20)28-7-5-27(6-8-28)18-3-1-2-4-18;26-19-24(16-7-3-4-8-16)13-14-25(19)18-21-20-17(27-18)23-11-9-22(10-12-23)15-5-1-2-6-15;24-15(18-11-4-1-2-5-11)19-16-20-21-17(25-16)23-10-13-8-14(23)9-22(13)12-6-3-7-12;21-14-19(11-3-1-2-4-11)9-10-20(14)13-17-16-12(22-13)18-7-5-15-6-8-18;20-12-5-1-2-7-19(12)14-16-15-13(21-14)18-9-8-17-6-3-4-11(17)10-18;19-13-18(5-2-8-20-13)12-15-14-11(21-12)17-7-6-16-4-1-3-10(16)9-17;18-12-17(6-7-19-12)11-14-13-10(20-11)16-5-4-15-3-1-2-9(15)8-16/h1-6,9-12,21-22H,7-8,13-18H2,(H,26,27,31);15-18H,1-14H2,(H2,23,24,25,29);15-16H,1-14H2;11-14H,1-10H2,(H2,18,19,20,24);11,15H,1-10H2;11H,1-10H2;10H,1-9H2;9H,1-8H2/t;;;13-,14-;;;;/m...0..../s1
InChIKeyVEIRUQQQWKZTDB-MZVMQYRUSA-N
XLogP17.69
TPSA504.72 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds27
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002865.91
LogP ≤ 517.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

Analyze 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one?
The IUPAC name of 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one (CID 161275193) is 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one.
What is the SMILES notation for 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one?
The canonical SMILES for 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one is O=C(Nc1nnc(N2CCN(C3CCCC3)CC2)s1)C(c1ccccc1)c1ccccc1.O=C(Nc1nnc(N2CCN(C3CCCC3)CC2)s1)NC12CC3CC(CC(C3)C1)C2.O=C(Nc1nnc(N2C[C@@H]3C[C@H]2CN3C2CCC2)s1)NC1CCCC1.O=C1CCCCN1c1nnc(N2CCN3CCCC3C2)s1.O=C1N(c2nnc(N3CCN(C4CCCC4)CC3)s2)CCN1C1CCCC1.O=C1N(c2nnc(N3CCNCC3)s2)CCN1C1CCCC1.O=C1OCCCN1c1nnc(N2CCN3CCCC3C2)s1.O=C1OCCN1c1nnc(N2CCN3CCCC3C2)s1.
What is the InChIKey of 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one?
The InChIKey is VEIRUQQQWKZTDB-MZVMQYRUSA-N. The full InChI is InChI=1S/C25H29N5OS.C22H34N6OS.C19H30N6OS.C17H26N6OS.C14H22N6OS.C14H21N5OS.C13H19N5O2S.C12H17N5O2S/c31-23(22(19-9-3-1-4-10-19)20-11-5-2-6-12-20)26-24-27-28-25(32-24)30-17-15-29(16-18-30)21-13-7-8-14-21;29-19(24-22-12-15-9-16(13-22)11-17(10-15)14-22)23-20-25-26-21(30-20)28-7-5-27(6-8-28)18-3-1-2-4-18;26-19-24(16-7-3-4-8-16)13-14-25(19)18-21-20-17(27-18)23-11-9-22(10-12-23)15-5-1-2-6-15;24-15(18-11-4-1-2-5-11)19-16-20-21-17(25-16)23-10-13-8-14(23)9-22(13)12-6-3-7-12;21-14-19(11-3-1-2-4-11)9-10-20(14)13-17-16-12(22-13)18-7-5-15-6-8-18;20-12-5-1-2-7-19(12)14-16-15-13(21-14)18-9-8-17-6-3-4-11(17)10-18;19-13-18(5-2-8-20-13)12-15-14-11(21-12)17-7-6-16-4-1-3-10(16)9-17;18-12-17(6-7-19-12)11-14-13-10(20-11)16-5-4-15-3-1-2-9(15)8-16/h1-6,9-12,21-22H,7-8,13-18H2,(H,26,27,31);15-18H,1-14H2,(H2,23,24,25,29);15-16H,1-14H2;11-14H,1-10H2,(H2,18,19,20,24);11,15H,1-10H2;11H,1-10H2;10H,1-9H2;9H,1-8H2/t;;;13-,14-;;;;/m...0..../s1.
What are the key properties of 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one?
1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one has a molecular weight of 2865.91 g/mol, XLogP of 17.69, 27 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]urea;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazinan-2-one;3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-2-one;1-[5-[(1S,4S)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea;1-cyclopentyl-3-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one;N-[5-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide;1-cyclopentyl-3-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one is sourced from PubChem (CID 161275193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).