1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one

C90H120N20O5S2 — CID 160688383

IUPAC1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1cnc(N2CCN(C(C)C)CC2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(C(C)C)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C(C)(C)C)CC2)s1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C(C)C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H31N5OS.C23H30N4O2.C22H30N6O.C22H29N5OS/c1-16(13-17-15-24-19-8-6-5-7-18(17)19)14-20(29)21-25-26-22(30-21)27-9-11-28(12-10-27)23(2,3)4;1-16(2)26-8-10-27(11-9-26)23-25-15-22(29-23)21(28)13-17(3)12-18-14-24-20-7-5-4-6-19(18)20;1-15(2)27-8-10-28(11-9-27)22-24-21(25-26-22)20(29)13-16(3)12-17-14-23-19-7-5-4-6-18(17)19;1-15(2)26-8-10-27(11-9-26)22-25-24-21(29-22)20(28)13-16(3)12-17-14-23-19-7-5-4-6-18(17)19/h5-8,15-16,24H,9-14H2,1-4H3;4-7,14-17,24H,8-13H2,1-3H3;4-7,14-16,23H,8-13H2,1-3H3,(H,24,25,26);4-7,14-16,23H,8-13H2,1-3H3
InChIKeyRPBQONMWSBBCAI-UHFFFAOYSA-N
MW1626.22 g/mol
LogP15.80
Rot. Bonds27

About 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one

1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one (PubChem CID 160688383) has the molecular formula C90H120N20O5S2 and a molecular weight of 1626.22 g/mol. Its IUPAC name is 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one
PubChem CID160688383
Molecular FormulaC90H120N20O5S2
Molecular Weight1626.22 g/mol
Exact Mass1624.92
IUPAC Name1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1cnc(N2CCN(C(C)C)CC2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(C(C)C)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C(C)(C)C)CC2)s1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C(C)C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H31N5OS.C23H30N4O2.C22H30N6O.C22H29N5OS/c1-16(13-17-15-24-19-8-6-5-7-18(17)19)14-20(29)21-25-26-22(30-21)27-9-11-28(12-10-27)23(2,3)4;1-16(2)26-8-10-27(11-9-26)23-25-15-22(29-23)21(28)13-17(3)12-18-14-24-20-7-5-4-6-19(18)20;1-15(2)27-8-10-28(11-9-27)22-24-21(25-26-22)20(29)13-16(3)12-17-14-23-19-7-5-4-6-18(17)19;1-15(2)26-8-10-27(11-9-26)22-25-24-21(29-22)20(28)13-16(3)12-17-14-23-19-7-5-4-6-18(17)19/h5-8,15-16,24H,9-14H2,1-4H3;4-7,14-17,24H,8-13H2,1-3H3;4-7,14-16,23H,8-13H2,1-3H3,(H,24,25,26);4-7,14-16,23H,8-13H2,1-3H3
InChIKeyRPBQONMWSBBCAI-UHFFFAOYSA-N
XLogP15.80
TPSA276.52 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.22
LogP ≤ 515.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one with MolForge

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Related Compounds

3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 157230105
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158667669
4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
CID 157392059
5-(4-ethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3,4-thiadiazole-2-carboxamide;N-[1-(1H-indol-3-yl)hexan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 159538877
1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one
CID 159800652
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one
CID 157230108
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
1-[2-(4-ethylpiperazin-1-yl)-1,3-oxazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157464633
[1-(1H-indol-3-yl)propan-2-ylamino]-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]methanol
CID 145241325
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 158319378
3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158616968
3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 160997657

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one?
The IUPAC name of 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one (CID 160688383) is 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one.
What is the SMILES notation for 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one?
The canonical SMILES for 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one is CC(CC(=O)c1cnc(N2CCN(C(C)C)CC2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(C(C)C)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C(C)(C)C)CC2)s1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C(C)C)CC2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one?
The InChIKey is RPBQONMWSBBCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS.C23H30N4O2.C22H30N6O.C22H29N5OS/c1-16(13-17-15-24-19-8-6-5-7-18(17)19)14-20(29)21-25-26-22(30-21)27-9-11-28(12-10-27)23(2,3)4;1-16(2)26-8-10-27(11-9-26)23-25-15-22(29-23)21(28)13-17(3)12-18-14-24-20-7-5-4-6-19(18)20;1-15(2)27-8-10-28(11-9-27)22-24-21(25-26-22)20(29)13-16(3)12-17-14-23-19-7-5-4-6-18(17)19;1-15(2)26-8-10-27(11-9-26)22-25-24-21(29-22)20(28)13-16(3)12-17-14-23-19-7-5-4-6-18(17)19/h5-8,15-16,24H,9-14H2,1-4H3;4-7,14-17,24H,8-13H2,1-3H3;4-7,14-16,23H,8-13H2,1-3H3,(H,24,25,26);4-7,14-16,23H,8-13H2,1-3H3.
What are the key properties of 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one?
1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one has a molecular weight of 1626.22 g/mol, XLogP of 15.80, 27 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one is sourced from PubChem (CID 160688383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).