1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid

C23H25N5O4S2 — CID 172747914

IUPAC1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(CCSn3cnc(C(=O)O)c3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H25N5O4S2/c1-14-6-7-18(17(10-14)20(29)15-4-2-3-5-15)26-22(32)27-23-24-11-16(34-23)8-9-33-28-12-19(21(30)31)25-13-28/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,30,31)(H2,24,26,27,32)
InChIKeyJYZVTHZJQGMURO-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.10
Rot. Bonds9

About 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid

1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid (PubChem CID 172747914) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid
PubChem CID172747914
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC Name1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(CCSn3cnc(C(=O)O)c3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H25N5O4S2/c1-14-6-7-18(17(10-14)20(29)15-4-2-3-5-15)26-22(32)27-23-24-11-16(34-23)8-9-33-28-12-19(21(30)31)25-13-28/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,30,31)(H2,24,26,27,32)
InChIKeyJYZVTHZJQGMURO-UHFFFAOYSA-N
XLogP5.10
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]urea
CID 87231109
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-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87230354
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
1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea
CID 159575892
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
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]-1,3-thiazole-5-carboxamide
CID 87230263
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59733051

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid (CID 172747914) is 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid is Cc1ccc(NC(=O)Nc2ncc(CCSn3cnc(C(=O)O)c3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid?
The InChIKey is JYZVTHZJQGMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-14-6-7-18(17(10-14)20(29)15-4-2-3-5-15)26-22(32)27-23-24-11-16(34-23)8-9-33-28-12-19(21(30)31)25-13-28/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,30,31)(H2,24,26,27,32).
What are the key properties of 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid?
1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid has a molecular weight of 499.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 172747914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).