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

C18H17N3O3S — CID 25260781

IUPACcis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c19-10-14-15(11-6-2-1-3-7-11)20-18(25-14)21-16(22)12-8-4-5-9-13(12)17(23)24/h1-3,6-7,12-13H,4-5,8-9H2,(H,23,24)(H,20,21,22)/t12-,13+/m0/s1
InChIKeyQGEBAEFGCRELDI-QWHCGFSZSA-N
MW355.42 g/mol
LogP3.51
Rot. Bonds4

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

cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 25260781) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID25260781
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namecis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c19-10-14-15(11-6-2-1-3-7-11)20-18(25-14)21-16(22)12-8-4-5-9-13(12)17(23)24/h1-3,6-7,12-13H,4-5,8-9H2,(H,23,24)(H,20,21,22)/t12-,13+/m0/s1
InChIKeyQGEBAEFGCRELDI-QWHCGFSZSA-N
XLogP3.51
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(5-cyano-4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 87301470
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
trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063
cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine
CID 146305588
cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7121338
trans-(1R,3R)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 25261417
cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 25261581
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-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937188
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811
trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40592367
3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 87302475

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 25260781) is cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is N#Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QGEBAEFGCRELDI-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H17N3O3S/c19-10-14-15(11-6-2-1-3-7-11)20-18(25-14)21-16(22)12-8-4-5-9-13(12)17(23)24/h1-3,6-7,12-13H,4-5,8-9H2,(H,23,24)(H,20,21,22)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25260781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).