2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

C60H64N12O4S3 — CID 159502772

IUPAC2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2ccco2)cc1NC(=O)c1cnc(N2CCNCC2)s1.Nc1ccc(-c2ccncc2)cc1CC(=O)c1cnc(N2CCNCC2)s1.Nc1ccc(C2=CC=CC2)cc1CC(=O)c1ccc(N2CCNCC2)s1
InChIInChI=1S/C21H23N3OS.C20H21N5OS.C19H20N4O2S/c22-18-6-5-16(15-3-1-2-4-15)13-17(18)14-19(25)20-7-8-21(26-20)24-11-9-23-10-12-24;21-17-2-1-15(14-3-5-22-6-4-14)11-16(17)12-18(26)19-13-24-20(27-19)25-9-7-23-8-10-25;1-13-4-5-14(16-3-2-10-25-16)11-15(13)22-18(24)17-12-21-19(26-17)23-8-6-20-7-9-23/h1-3,5-8,13,23H,4,9-12,14,22H2;1-6,11,13,23H,7-10,12,21H2;2-5,10-12,20H,6-9H2,1H3,(H,22,24)
InChIKeyLZPGSXOJHFKTFA-UHFFFAOYSA-N
MW1113.45 g/mol
LogP9.50
Rot. Bonds14

About 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 159502772) has the molecular formula C60H64N12O4S3 and a molecular weight of 1113.45 g/mol. Its IUPAC name is 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
PubChem CID159502772
Molecular FormulaC60H64N12O4S3
Molecular Weight1113.45 g/mol
Exact Mass1112.43
IUPAC Name2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2ccco2)cc1NC(=O)c1cnc(N2CCNCC2)s1.Nc1ccc(-c2ccncc2)cc1CC(=O)c1cnc(N2CCNCC2)s1.Nc1ccc(C2=CC=CC2)cc1CC(=O)c1ccc(N2CCNCC2)s1
InChIInChI=1S/C21H23N3OS.C20H21N5OS.C19H20N4O2S/c22-18-6-5-16(15-3-1-2-4-15)13-17(18)14-19(25)20-7-8-21(26-20)24-11-9-23-10-12-24;21-17-2-1-15(14-3-5-22-6-4-14)11-16(17)12-18(26)19-13-24-20(27-19)25-9-7-23-8-10-25;1-13-4-5-14(16-3-2-10-25-16)11-15(13)22-18(24)17-12-21-19(26-17)23-8-6-20-7-9-23/h1-3,5-8,13,23H,4,9-12,14,22H2;1-6,11,13,23H,7-10,12,21H2;2-5,10-12,20H,6-9H2,1H3,(H,22,24)
InChIKeyLZPGSXOJHFKTFA-UHFFFAOYSA-N
XLogP9.50
TPSA212.90 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.45
LogP ≤ 59.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (CID 159502772) is 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is Cc1ccc(-c2ccco2)cc1NC(=O)c1cnc(N2CCNCC2)s1.Nc1ccc(-c2ccncc2)cc1CC(=O)c1cnc(N2CCNCC2)s1.Nc1ccc(C2=CC=CC2)cc1CC(=O)c1ccc(N2CCNCC2)s1.
What is the InChIKey of 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is LZPGSXOJHFKTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS.C20H21N5OS.C19H20N4O2S/c22-18-6-5-16(15-3-1-2-4-15)13-17(18)14-19(25)20-7-8-21(26-20)24-11-9-23-10-12-24;21-17-2-1-15(14-3-5-22-6-4-14)11-16(17)12-18(26)19-13-24-20(27-19)25-9-7-23-8-10-25;1-13-4-5-14(16-3-2-10-25-16)11-15(13)22-18(24)17-12-21-19(26-17)23-8-6-20-7-9-23/h1-3,5-8,13,23H,4,9-12,14,22H2;1-6,11,13,23H,7-10,12,21H2;2-5,10-12,20H,6-9H2,1H3,(H,22,24).
What are the key properties of 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?
2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 1113.45 g/mol, XLogP of 9.50, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-cyclopenta-1,3-dien-1-ylphenyl)-1-(5-piperazin-1-ylthiophen-2-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone;N-[5-(furan-2-yl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159502772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).