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

C22H22N4O5S — CID 87231462

IUPAC2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)co3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H22N4O5S/c1-12-6-7-16(15(8-12)19(27)13-4-2-3-5-13)25-21(30)26-22-23-10-14(32-22)9-18-24-17(11-31-18)20(28)29/h6-8,10-11,13H,2-5,9H2,1H3,(H,28,29)(H2,23,25,26,30)
InChIKeyHMTTXJKKWHQVKU-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.75
Rot. Bonds7

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

2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 87231462) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID87231462
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)co3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H22N4O5S/c1-12-6-7-16(15(8-12)19(27)13-4-2-3-5-13)25-21(30)26-22-23-10-14(32-22)9-18-24-17(11-31-18)20(28)29/h6-8,10-11,13H,2-5,9H2,1H3,(H,28,29)(H2,23,25,26,30)
InChIKeyHMTTXJKKWHQVKU-UHFFFAOYSA-N
XLogP4.75
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
CID 87231569
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
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-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
CID 87230423
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-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]urea
CID 87231109
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
1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87417414

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 87231462) is 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is Cc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)co3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is HMTTXJKKWHQVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-12-6-7-16(15(8-12)19(27)13-4-2-3-5-13)25-21(30)26-22-23-10-14(32-22)9-18-24-17(11-31-18)20(28)29/h6-8,10-11,13H,2-5,9H2,1H3,(H,28,29)(H2,23,25,26,30).
What are the key properties of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 454.51 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 87231462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).