2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid

C22H25N3O4S — CID 87231951

IUPAC2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2nc3c(s2)C(C(=O)O)CCC3)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H25N3O4S/c1-12-9-10-16(15(11-12)18(26)13-5-2-3-6-13)23-21(29)25-22-24-17-8-4-7-14(20(27)28)19(17)30-22/h9-11,13-14H,2-8H2,1H3,(H,27,28)(H2,23,24,25,29)
InChIKeyGRIKKCRMQSPMIY-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.97
Rot. Bonds5

About 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid

2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid (PubChem CID 87231951) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid
PubChem CID87231951
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2nc3c(s2)C(C(=O)O)CCC3)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H25N3O4S/c1-12-9-10-16(15(11-12)18(26)13-5-2-3-6-13)23-21(29)25-22-24-17-8-4-7-14(20(27)28)19(17)30-22/h9-11,13-14H,2-8H2,1H3,(H,27,28)(H2,23,24,25,29)
InChIKeyGRIKKCRMQSPMIY-UHFFFAOYSA-N
XLogP4.97
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87230137
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-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231042
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
CID 87230423
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
CID 66999425
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
CID 59732687

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid (CID 87231951) is 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid is Cc1ccc(NC(=O)Nc2nc3c(s2)C(C(=O)O)CCC3)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is GRIKKCRMQSPMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-12-9-10-16(15(11-12)18(26)13-5-2-3-6-13)23-21(29)25-22-24-17-8-4-7-14(20(27)28)19(17)30-22/h9-11,13-14H,2-8H2,1H3,(H,27,28)(H2,23,24,25,29).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid?
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 427.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 87231951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).