cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

C18H18N3O4S- — CID 6980152

IUPACcis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(Nc1nccs1)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C18H19N3O4S/c22-15(21-18-19-9-10-26-18)11-5-7-12(8-6-11)20-16(23)13-3-1-2-4-14(13)17(24)25/h5-10,13-14H,1-4H2,(H,20,23)(H,24,25)(H,19,21,22)/p-1/t13-,14+/m0/s1
InChIKeyRFUDVJOOUBKKPY-UONOGXRCSA-M
MW372.43 g/mol
LogP1.89
Rot. Bonds5

About cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6980152) has the molecular formula C18H18N3O4S- and a molecular weight of 372.43 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID6980152
Molecular FormulaC18H18N3O4S-
Molecular Weight372.43 g/mol
Exact Mass372.10
IUPAC Namecis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(Nc1nccs1)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C18H19N3O4S/c22-15(21-18-19-9-10-26-18)11-5-7-12(8-6-11)20-16(23)13-3-1-2-4-14(13)17(24)25/h5-10,13-14H,1-4H2,(H,20,23)(H,24,25)(H,19,21,22)/p-1/t13-,14+/m0/s1
InChIKeyRFUDVJOOUBKKPY-UONOGXRCSA-M
XLogP1.89
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-(1R,2R)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314180
trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314181
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2933069
(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 95981281
4-[cyclopentyl(methyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 7656045
4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid
CID 774064
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
4-(cyclohexylmethylsulfamoyl)-N-(1,3-thiazol-2-yl)benzamide
CID 652627
4-[(2-cyclopent-2-en-1-ylacetyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 51079266
1-(5-methylthiophen-2-yl)sulfonyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43073783
cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7494747

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 6980152) is cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is O=C(Nc1nccs1)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc1.
What is the InChIKey of cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is RFUDVJOOUBKKPY-UONOGXRCSA-M. The full InChI is InChI=1S/C18H19N3O4S/c22-15(21-18-19-9-10-26-18)11-5-7-12(8-6-11)20-16(23)13-3-1-2-4-14(13)17(24)25/h5-10,13-14H,1-4H2,(H,20,23)(H,24,25)(H,19,21,22)/p-1/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6980152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).