(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H17N3O4S — CID 1312895

IUPAC(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1nccs1)c1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1
InChIInChI=1S/C18H17N3O4S/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/h1-5,8-10,13-14H,6-7H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m1/s1
InChIKeyPDSUMBCIBYWSEZ-ZIAGYGMSSA-N
MW371.42 g/mol
LogP3.00
Rot. Bonds5

About (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1312895) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1312895
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1nccs1)c1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1
InChIInChI=1S/C18H17N3O4S/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/h1-5,8-10,13-14H,6-7H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m1/s1
InChIKeyPDSUMBCIBYWSEZ-ZIAGYGMSSA-N
XLogP3.00
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
(2S)-N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 7268826
6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898663
(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599038
3-[(4-phenylbenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361308
6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377605
(1R,6R)-6-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 28976910
3,4-dimethyl-N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 9321514
3-(2-ethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 977043
3-[[(2R)-2-methylbutanoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 27262078

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1312895) is (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(Nc1nccs1)c1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1.
What is the InChIKey of (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PDSUMBCIBYWSEZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H17N3O4S/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/h1-5,8-10,13-14H,6-7H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m1/s1.
What are the key properties of (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1312895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).