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-(7-piperazin-1-ylquinolin-3-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

C86H89N17O5S3 — CID 158727198

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-(7-piperazin-1-ylquinolin-3-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(-c2ccncc2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.Nc1ccc(C2=CC=CC2)cc1CC(=O)c1ccc(N2CCNCC2)s1
InChIInChI=1S/C26H25N5O.C21H23N3OS.C20H21N5OS.C19H20N4O2S/c27-24-4-2-19(18-5-7-28-8-6-18)13-21(24)15-26(32)22-14-20-1-3-23(16-25(20)30-17-22)31-11-9-29-10-12-31;22-18-6-5-16(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/h1-8,13-14,16-17,29H,9-12,15,27H2;1-3,5-8,13,23H,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)
InChIKeyIKQQNJUVDIBZCB-UHFFFAOYSA-N
MW1536.97 g/mol
LogP13.22
Rot. Bonds19

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-(7-piperazin-1-ylquinolin-3-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-(7-piperazin-1-ylquinolin-3-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 158727198) has the molecular formula C86H89N17O5S3 and a molecular weight of 1536.97 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-(7-piperazin-1-ylquinolin-3-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-(7-piperazin-1-ylquinolin-3-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 CID158727198
Molecular FormulaC86H89N17O5S3
Molecular Weight1536.97 g/mol
Exact Mass1535.64
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-(7-piperazin-1-ylquinolin-3-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(-c2ccncc2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.Nc1ccc(C2=CC=CC2)cc1CC(=O)c1ccc(N2CCNCC2)s1
InChIInChI=1S/C26H25N5O.C21H23N3OS.C20H21N5OS.C19H20N4O2S/c27-24-4-2-19(18-5-7-28-8-6-18)13-21(24)15-26(32)22-14-20-1-3-23(16-25(20)30-17-22)31-11-9-29-10-12-31;22-18-6-5-16(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/h1-8,13-14,16-17,29H,9-12,15,27H2;1-3,5-8,13,23H,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)
InChIKeyIKQQNJUVDIBZCB-UHFFFAOYSA-N
XLogP13.22
TPSA297.04 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms111
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001536.97
LogP ≤ 513.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

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-(7-piperazin-1-ylquinolin-3-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-(7-piperazin-1-ylquinolin-3-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-(7-piperazin-1-ylquinolin-3-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 158727198) 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-(7-piperazin-1-ylquinolin-3-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-(7-piperazin-1-ylquinolin-3-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-(7-piperazin-1-ylquinolin-3-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(-c2ccncc2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.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-(7-piperazin-1-ylquinolin-3-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 IKQQNJUVDIBZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C21H23N3OS.C20H21N5OS.C19H20N4O2S/c27-24-4-2-19(18-5-7-28-8-6-18)13-21(24)15-26(32)22-14-20-1-3-23(16-25(20)30-17-22)31-11-9-29-10-12-31;22-18-6-5-16(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/h1-8,13-14,16-17,29H,9-12,15,27H2;1-3,5-8,13,23H,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-(7-piperazin-1-ylquinolin-3-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-(7-piperazin-1-ylquinolin-3-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 1536.97 g/mol, XLogP of 13.22, 19 rotatable bonds, 8 hydrogen bond donors, and 24 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-(7-piperazin-1-ylquinolin-3-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 158727198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).