cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C36H32F2N6O6S2 — CID 87301444

IUPACcis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1F.N#Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1F
InChIInChI=1S/2C18H16FN3O3S/c2*19-13-8-4-3-7-12(13)15-14(9-20)26-18(21-15)22-16(23)10-5-1-2-6-11(10)17(24)25/h2*3-4,7-8,10-11H,1-2,5-6H2,(H,24,25)(H,21,22,23)/t10-,11+;10-,11-/m01/s1
InChIKeyDGZCQXSOZLRSCM-XZBOMNEBSA-N
MW746.82 g/mol
LogP7.30
Rot. Bonds8

About cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 87301444) has the molecular formula C36H32F2N6O6S2 and a molecular weight of 746.82 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID87301444
Molecular FormulaC36H32F2N6O6S2
Molecular Weight746.82 g/mol
Exact Mass746.18
IUPAC Namecis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1F.N#Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1F
InChIInChI=1S/2C18H16FN3O3S/c2*19-13-8-4-3-7-12(13)15-14(9-20)26-18(21-15)22-16(23)10-5-1-2-6-11(10)17(24)25/h2*3-4,7-8,10-11H,1-2,5-6H2,(H,24,25)(H,21,22,23)/t10-,11+;10-,11-/m01/s1
InChIKeyDGZCQXSOZLRSCM-XZBOMNEBSA-N
XLogP7.30
TPSA206.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 87301444) is cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is N#Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1F.N#Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1F.
What is the InChIKey of cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DGZCQXSOZLRSCM-XZBOMNEBSA-N. The full InChI is InChI=1S/2C18H16FN3O3S/c2*19-13-8-4-3-7-12(13)15-14(9-20)26-18(21-15)22-16(23)10-5-1-2-6-11(10)17(24)25/h2*3-4,7-8,10-11H,1-2,5-6H2,(H,24,25)(H,21,22,23)/t10-,11+;10-,11-/m01/s1.
What are the key properties of cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 746.82 g/mol, XLogP of 7.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87301444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).