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

C18H15F2N3O3S — CID 87301665

IUPACcis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3O3S/c19-12-5-4-9(7-13(12)20)15-14(8-21)27-18(22-15)23-16(24)10-2-1-3-11(6-10)17(25)26/h4-5,7,10-11H,1-3,6H2,(H,25,26)(H,22,23,24)/t10-,11+/m1/s1
InChIKeyRSYIGNOQFLFYDJ-MNOVXSKESA-N
MW391.40 g/mol
LogP3.79
Rot. Bonds4

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

cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 87301665) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID87301665
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Namecis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3O3S/c19-12-5-4-9(7-13(12)20)15-14(8-21)27-18(22-15)23-16(24)10-2-1-3-11(6-10)17(25)26/h4-5,7,10-11H,1-3,6H2,(H,25,26)(H,22,23,24)/t10-,11+/m1/s1
InChIKeyRSYIGNOQFLFYDJ-MNOVXSKESA-N
XLogP3.79
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87301591
cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 25261581
trans-(1R,3R)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 25261417
3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 87302475
cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine
CID 146305588
N-(5-cyano-4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 87301470
3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 159983011
cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 87574194
cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 25260781
[3-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl] formate
CID 87301363
2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride
CID 162083470
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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 87301665) is cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is N#Cc1sc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)nc1-c1ccc(F)c(F)c1.
What is the InChIKey of cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RSYIGNOQFLFYDJ-MNOVXSKESA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c19-12-5-4-9(7-13(12)20)15-14(8-21)27-18(22-15)23-16(24)10-2-1-3-11(6-10)17(25)26/h4-5,7,10-11H,1-3,6H2,(H,25,26)(H,22,23,24)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 391.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87301665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).