2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid

C38H43N7O9S3 — CID 158506231

IUPAC2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(NC(=O)Nc2ncc(C(=O)NS(C)(=O)=O)s2)c(C(=O)C2CCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(CC(=O)O)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C19H22N4O5S2.C19H21N3O4S/c1-11-7-8-14(13(9-11)16(24)12-5-3-4-6-12)21-18(26)22-19-20-10-15(29-19)17(25)23-30(2,27)28;1-11-6-7-15(14(8-11)17(25)12-4-2-3-5-12)21-18(26)22-19-20-10-13(27-19)9-16(23)24/h7-10,12H,3-6H2,1-2H3,(H,23,25)(H2,20,21,22,26);6-8,10,12H,2-5,9H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyHKMNFXTWUFGFCY-UHFFFAOYSA-N
MW838.00 g/mol
LogP7.25
Rot. Bonds12

About 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid

2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid (PubChem CID 158506231) has the molecular formula C38H43N7O9S3 and a molecular weight of 838.00 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
PubChem CID158506231
Molecular FormulaC38H43N7O9S3
Molecular Weight838.00 g/mol
Exact Mass837.23
IUPAC Name2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(NC(=O)Nc2ncc(C(=O)NS(C)(=O)=O)s2)c(C(=O)C2CCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(CC(=O)O)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C19H22N4O5S2.C19H21N3O4S/c1-11-7-8-14(13(9-11)16(24)12-5-3-4-6-12)21-18(26)22-19-20-10-15(29-19)17(25)23-30(2,27)28;1-11-6-7-15(14(8-11)17(25)12-4-2-3-5-12)21-18(26)22-19-20-10-13(27-19)9-16(23)24/h7-10,12H,3-6H2,1-2H3,(H,23,25)(H2,20,21,22,26);6-8,10,12H,2-5,9H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyHKMNFXTWUFGFCY-UHFFFAOYSA-N
XLogP7.25
TPSA242.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500838.00
LogP ≤ 57.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid with MolForge

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Related Compounds

2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
CID 87231569
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 87231572
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
CID 87230423
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87230354
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid
CID 172747914
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]urea
CID 87231109

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid (CID 158506231) is 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid is Cc1ccc(NC(=O)Nc2ncc(C(=O)NS(C)(=O)=O)s2)c(C(=O)C2CCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(CC(=O)O)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is HKMNFXTWUFGFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2.C19H21N3O4S/c1-11-7-8-14(13(9-11)16(24)12-5-3-4-6-12)21-18(26)22-19-20-10-15(29-19)17(25)23-30(2,27)28;1-11-6-7-15(14(8-11)17(25)12-4-2-3-5-12)21-18(26)22-19-20-10-13(27-19)9-16(23)24/h7-10,12H,3-6H2,1-2H3,(H,23,25)(H2,20,21,22,26);6-8,10,12H,2-5,9H2,1H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid?
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 838.00 g/mol, XLogP of 7.25, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 158506231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).