N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine

C113H94F3N33O8S5 — CID 162252046

IUPACN-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine
SMILESCCc1scnc1Nc1nc(-c2cccc(CC#N)c2)nc2c1CCCC2.CN1CCN(c2cc(Nc3ncon3)nc(Cc3ccc4ncsc4c3)n2)CC1.COC(=O)c1cc(Nc2ncoc2C)nc(Oc2ccc3[nH]ncc3c2)n1.COc1cccc(Oc2nc(Nc3ncsc3C(F)(F)F)c3ccccc3n2)c1.c1cc(Nc2ncoc2C2CC2)nc(-c2ccc3ncsc3c2)n1.c1ccc2c(-c3nc(Nc4ncsn4)c4ccccc4n3)cccc2c1
InChIInChI=1S/C21H21N5S.C20H13N5S.C19H13F3N4O2S.C19H20N8OS.C17H14N6O4.C17H13N5OS/c1-2-18-21(23-13-27-18)26-20-16-8-3-4-9-17(16)24-19(25-20)15-7-5-6-14(12-15)10-11-22;1-2-8-14-13(6-1)7-5-10-15(14)18-22-17-11-4-3-9-16(17)19(23-18)24-20-21-12-26-25-20;1-27-11-5-4-6-12(9-11)28-18-24-14-8-3-2-7-13(14)16(26-18)25-17-15(19(20,21)22)29-10-23-17;1-26-4-6-27(7-5-26)18-10-17(24-19-20-11-28-25-19)22-16(23-18)9-13-2-3-14-15(8-13)29-12-21-14;1-9-15(18-8-26-9)21-14-6-13(16(24)25-2)20-17(22-14)27-11-3-4-12-10(5-11)7-19-23-12;1-2-10(1)15-17(19-8-23-15)22-14-5-6-18-16(21-14)11-3-4-12-13(7-11)24-9-20-12/h5-7,12-13H,2-4,8-10H2,1H3,(H,24,25,26);1-12H,(H,22,23,24,25);2-10H,1H3,(H,24,25,26);2-3,8,10-12H,4-7,9H2,1H3,(H,22,23,24,25);3-8H,1-2H3,(H,19,23)(H,20,21,22);3-10H,1-2H2,(H,18,21,22)
InChIKeyZYCPHOFRAYKGGP-UHFFFAOYSA-N
MW2259.55 g/mol
LogP25.44
Rot. Bonds27

About N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine

N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine (PubChem CID 162252046) has the molecular formula C113H94F3N33O8S5 and a molecular weight of 2259.55 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine
PubChem CID162252046
Molecular FormulaC113H94F3N33O8S5
Molecular Weight2259.55 g/mol
Exact Mass2257.65
IUPAC NameN-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine
SMILESCCc1scnc1Nc1nc(-c2cccc(CC#N)c2)nc2c1CCCC2.CN1CCN(c2cc(Nc3ncon3)nc(Cc3ccc4ncsc4c3)n2)CC1.COC(=O)c1cc(Nc2ncoc2C)nc(Oc2ccc3[nH]ncc3c2)n1.COc1cccc(Oc2nc(Nc3ncsc3C(F)(F)F)c3ccccc3n2)c1.c1cc(Nc2ncoc2C2CC2)nc(-c2ccc3ncsc3c2)n1.c1ccc2c(-c3nc(Nc4ncsn4)c4ccccc4n3)cccc2c1
InChIInChI=1S/C21H21N5S.C20H13N5S.C19H13F3N4O2S.C19H20N8OS.C17H14N6O4.C17H13N5OS/c1-2-18-21(23-13-27-18)26-20-16-8-3-4-9-17(16)24-19(25-20)15-7-5-6-14(12-15)10-11-22;1-2-8-14-13(6-1)7-5-10-15(14)18-22-17-11-4-3-9-16(17)19(23-18)24-20-21-12-26-25-20;1-27-11-5-4-6-12(9-11)28-18-24-14-8-3-2-7-13(14)16(26-18)25-17-15(19(20,21)22)29-10-23-17;1-26-4-6-27(7-5-26)18-10-17(24-19-20-11-28-25-19)22-16(23-18)9-13-2-3-14-15(8-13)29-12-21-14;1-9-15(18-8-26-9)21-14-6-13(16(24)25-2)20-17(22-14)27-11-3-4-12-10(5-11)7-19-23-12;1-2-10(1)15-17(19-8-23-15)22-14-5-6-18-16(21-14)11-3-4-12-13(7-11)24-9-20-12/h5-7,12-13H,2-4,8-10H2,1H3,(H,24,25,26);1-12H,(H,22,23,24,25);2-10H,1H3,(H,24,25,26);2-3,8,10-12H,4-7,9H2,1H3,(H,22,23,24,25);3-8H,1-2H3,(H,19,23)(H,20,21,22);3-10H,1-2H2,(H,18,21,22)
InChIKeyZYCPHOFRAYKGGP-UHFFFAOYSA-N
XLogP25.44
TPSA508.12 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds27
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002259.55
LogP ≤ 525.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

Analyze N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine (CID 162252046) is N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine is CCc1scnc1Nc1nc(-c2cccc(CC#N)c2)nc2c1CCCC2.CN1CCN(c2cc(Nc3ncon3)nc(Cc3ccc4ncsc4c3)n2)CC1.COC(=O)c1cc(Nc2ncoc2C)nc(Oc2ccc3[nH]ncc3c2)n1.COc1cccc(Oc2nc(Nc3ncsc3C(F)(F)F)c3ccccc3n2)c1.c1cc(Nc2ncoc2C2CC2)nc(-c2ccc3ncsc3c2)n1.c1ccc2c(-c3nc(Nc4ncsn4)c4ccccc4n3)cccc2c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine?
The InChIKey is ZYCPHOFRAYKGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S.C20H13N5S.C19H13F3N4O2S.C19H20N8OS.C17H14N6O4.C17H13N5OS/c1-2-18-21(23-13-27-18)26-20-16-8-3-4-9-17(16)24-19(25-20)15-7-5-6-14(12-15)10-11-22;1-2-8-14-13(6-1)7-5-10-15(14)18-22-17-11-4-3-9-16(17)19(23-18)24-20-21-12-26-25-20;1-27-11-5-4-6-12(9-11)28-18-24-14-8-3-2-7-13(14)16(26-18)25-17-15(19(20,21)22)29-10-23-17;1-26-4-6-27(7-5-26)18-10-17(24-19-20-11-28-25-19)22-16(23-18)9-13-2-3-14-15(8-13)29-12-21-14;1-9-15(18-8-26-9)21-14-6-13(16(24)25-2)20-17(22-14)27-11-3-4-12-10(5-11)7-19-23-12;1-2-10(1)15-17(19-8-23-15)22-14-5-6-18-16(21-14)11-3-4-12-13(7-11)24-9-20-12/h5-7,12-13H,2-4,8-10H2,1H3,(H,24,25,26);1-12H,(H,22,23,24,25);2-10H,1H3,(H,24,25,26);2-3,8,10-12H,4-7,9H2,1H3,(H,22,23,24,25);3-8H,1-2H3,(H,19,23)(H,20,21,22);3-10H,1-2H2,(H,18,21,22).
What are the key properties of N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine?
N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine has a molecular weight of 2259.55 g/mol, XLogP of 25.44, 27 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-amine;N-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-5-cyclopropyl-1,3-oxazol-4-amine;2-[3-[4-[(5-ethyl-1,3-thiazol-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]acetonitrile;N-[2-(3-methoxyphenoxy)quinazolin-4-yl]-5-(trifluoromethyl)-1,3-thiazol-4-amine;methyl 2-(1H-indazol-5-yloxy)-6-[(5-methyl-1,3-oxazol-4-yl)amino]pyrimidine-4-carboxylate;N-(2-naphthalen-1-ylquinazolin-4-yl)-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 162252046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).