2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid

C22H21N5O6S — CID 87231569

IUPAC2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(C(=O)Nc3nc(C(=O)O)co3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H21N5O6S/c1-11-6-7-14(13(8-11)17(28)12-4-2-3-5-12)24-20(32)27-22-23-9-16(34-22)18(29)26-21-25-15(10-33-21)19(30)31/h6-10,12H,2-5H2,1H3,(H,30,31)(H,25,26,29)(H2,23,24,27,32)
InChIKeyXZNDBDTUGOKSOS-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.41
Rot. Bonds7

About 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid

2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid (PubChem CID 87231569) has the molecular formula C22H21N5O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
PubChem CID87231569
Molecular FormulaC22H21N5O6S
Molecular Weight483.51 g/mol
Exact Mass483.12
IUPAC Name2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(C(=O)Nc3nc(C(=O)O)co3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H21N5O6S/c1-11-6-7-14(13(8-11)17(28)12-4-2-3-5-12)24-20(32)27-22-23-9-16(34-22)18(29)26-21-25-15(10-33-21)19(30)31/h6-10,12H,2-5H2,1H3,(H,30,31)(H,25,26,29)(H2,23,24,27,32)
InChIKeyXZNDBDTUGOKSOS-UHFFFAOYSA-N
XLogP4.41
TPSA163.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 87231572
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
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
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-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
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]sulfanyl]pyridine-3-carboxylic acid
CID 59732810
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87230354

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid (CID 87231569) is 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid is Cc1ccc(NC(=O)Nc2ncc(C(=O)Nc3nc(C(=O)O)co3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid?
The InChIKey is XZNDBDTUGOKSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6S/c1-11-6-7-14(13(8-11)17(28)12-4-2-3-5-12)24-20(32)27-22-23-9-16(34-22)18(29)26-21-25-15(10-33-21)19(30)31/h6-10,12H,2-5H2,1H3,(H,30,31)(H,25,26,29)(H2,23,24,27,32).
What are the key properties of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid?
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid has a molecular weight of 483.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 87231569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).