(1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate

C20H23N3O4S — CID 91170144

IUPAC(1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate
SMILESCc1cccc(C(=O)Nc2nc(C)c(C(=O)OC3(C(N)=O)CCCCC3)s2)c1
InChIInChI=1S/C20H23N3O4S/c1-12-7-6-8-14(11-12)16(24)23-19-22-13(2)15(28-19)17(25)27-20(18(21)26)9-4-3-5-10-20/h6-8,11H,3-5,9-10H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyJMLIVIRRUGIKIQ-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.36
Rot. Bonds5

About (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate

(1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 91170144) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID91170144
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name(1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate
SMILESCc1cccc(C(=O)Nc2nc(C)c(C(=O)OC3(C(N)=O)CCCCC3)s2)c1
InChIInChI=1S/C20H23N3O4S/c1-12-7-6-8-14(11-12)16(24)23-19-22-13(2)15(28-19)17(25)27-20(18(21)26)9-4-3-5-10-20/h6-8,11H,3-5,9-10H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyJMLIVIRRUGIKIQ-UHFFFAOYSA-N
XLogP3.36
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 110441431
4-methyl-2-[(3-methylbenzoyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 3870990
ethyl 2-[[(2S)-2-hydroxy-3-[(3-methylbenzoyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974433
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide
CID 1468257
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18227741
2-[4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazol-5-yl]acetic acid
CID 82058766
4-cyclopropyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylic acid
CID 82226493
methyl 4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 44922171
2-benzamido-4-methyl-1,3-thiazole-5-carboxylic acid;3-methoxybenzamide
CID 87632450
3-chloro-N-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]benzamide
CID 1468320
methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108804689
ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 46741125

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate (CID 91170144) is (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate is Cc1cccc(C(=O)Nc2nc(C)c(C(=O)OC3(C(N)=O)CCCCC3)s2)c1.
What is the InChIKey of (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JMLIVIRRUGIKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-12-7-6-8-14(11-12)16(24)23-19-22-13(2)15(28-19)17(25)27-20(18(21)26)9-4-3-5-10-20/h6-8,11H,3-5,9-10H2,1-2H3,(H2,21,26)(H,22,23,24).
What are the key properties of (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
(1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91170144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).