2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

C22H21N3O2S2 — CID 16947633

IUPAC2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCSc1cccc(NC(=O)C2CCc3sc(NC(=O)c4ccc(C)cc4)nc32)c1
InChIInChI=1S/C22H21N3O2S2/c1-13-6-8-14(9-7-13)20(26)25-22-24-19-17(10-11-18(19)29-22)21(27)23-15-4-3-5-16(12-15)28-2/h3-9,12,17H,10-11H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyJTZWUWWVLFJICB-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.09
Rot. Bonds5

About 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (PubChem CID 16947633) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
PubChem CID16947633
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCSc1cccc(NC(=O)C2CCc3sc(NC(=O)c4ccc(C)cc4)nc32)c1
InChIInChI=1S/C22H21N3O2S2/c1-13-6-8-14(9-7-13)20(26)25-22-24-19-17(10-11-18(19)29-22)21(27)23-15-4-3-5-16(12-15)28-2/h3-9,12,17H,10-11H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyJTZWUWWVLFJICB-UHFFFAOYSA-N
XLogP5.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorobenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947315
N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945755
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947603
2-[(4-fluorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947239
(4S)-N-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946148
N-(3-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945762
2-[(4-methoxybenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947873
N-(2,5-dimethylphenyl)-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947589
2-[(4-methylbenzoyl)amino]-N-(4-phenoxyphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947581
N-(3,4-difluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945775
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947613
N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (CID 16947633) is 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is CSc1cccc(NC(=O)C2CCc3sc(NC(=O)c4ccc(C)cc4)nc32)c1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The InChIKey is JTZWUWWVLFJICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-13-6-8-14(9-7-13)20(26)25-22-24-19-17(10-11-18(19)29-22)21(27)23-15-4-3-5-16(12-15)28-2/h3-9,12,17H,10-11H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 16947633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).