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

C18H15F2N3O3S — CID 87301591

IUPACcis-(1R,3S)-3-[[5-cyano-4-(2,5-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-c1cc(F)ccc1F
InChIInChI=1S/C18H15F2N3O3S/c19-11-4-5-13(20)12(7-11)15-14(8-21)27-18(22-15)23-16(24)9-2-1-3-10(6-9)17(25)26/h4-5,7,9-10H,1-3,6H2,(H,25,26)(H,22,23,24)/t9-,10+/m0/s1
InChIKeyKEXWEHQOTDUTLA-VHSXEESVSA-N
MW391.40 g/mol
LogP3.79
Rot. Bonds4

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

cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 87301591) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID87301591
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Namecis-(1R,3S)-3-[[5-cyano-4-(2,5-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-c1cc(F)ccc1F
InChIInChI=1S/C18H15F2N3O3S/c19-11-4-5-13(20)12(7-11)15-14(8-21)27-18(22-15)23-16(24)9-2-1-3-10(6-9)17(25)26/h4-5,7,9-10H,1-3,6H2,(H,25,26)(H,22,23,24)/t9-,10+/m0/s1
InChIKeyKEXWEHQOTDUTLA-VHSXEESVSA-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

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Related Compounds

cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87301665
cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 25261581
3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 87302475
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
trans-(1R,3R)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 25261417
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
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
4-(2,5-difluorophenyl)-2-(methylamino)-1,3-thiazole-5-carbonitrile
CID 116867209
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-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 87301474
N-(5-cyano-4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 87301470
[3-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl] formate
CID 87301363

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 87301591) is cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[5-cyano-4-(2,5-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-c1cc(F)ccc1F.
What is the InChIKey of cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KEXWEHQOTDUTLA-VHSXEESVSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c19-11-4-5-13(20)12(7-11)15-14(8-21)27-18(22-15)23-16(24)9-2-1-3-10(6-9)17(25)26/h4-5,7,9-10H,1-3,6H2,(H,25,26)(H,22,23,24)/t9-,10+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[[5-cyano-4-(2,5-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-(1R,3S)-3-[[5-cyano-4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87301591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).