trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C18H19N3O4S — CID 1314181

IUPACtrans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nccs1)c1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H19N3O4S/c22-15(21-18-19-8-9-26-18)11-4-3-5-12(10-11)20-16(23)13-6-1-2-7-14(13)17(24)25/h3-5,8-10,13-14H,1-2,6-7H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m0/s1
InChIKeyWCRTYYFEKHPBIQ-KBPBESRZSA-N
MW373.43 g/mol
LogP3.22
Rot. Bonds5

About trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1314181) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1314181
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nametrans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nccs1)c1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H19N3O4S/c22-15(21-18-19-8-9-26-18)11-4-3-5-12(10-11)20-16(23)13-6-1-2-7-14(13)17(24)25/h3-5,8-10,13-14H,1-2,6-7H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m0/s1
InChIKeyWCRTYYFEKHPBIQ-KBPBESRZSA-N
XLogP3.22
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid 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
(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312895
(2S)-N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 7268826
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6980152
3-[(4-phenylbenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361308
cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27524898
2-[(3-carbamoylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977967
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2933069
3,4-dimethyl-N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 9321514
3-(cyclopentylsulfamoyl)-N-(1,3-thiazol-2-yl)benzamide
CID 166188646
3-(2-ethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 977043

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1314181) is trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(Nc1nccs1)c1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WCRTYYFEKHPBIQ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-15(21-18-19-8-9-26-18)11-4-3-5-12(10-11)20-16(23)13-6-1-2-7-14(13)17(24)25/h3-5,8-10,13-14H,1-2,6-7H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1314181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).