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

C18H16ClN3O3S — CID 25261581

IUPACcis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)[C@H]2CCC[C@@H](C(=O)O)C2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O3S/c19-13-6-2-3-10(8-13)15-14(9-20)26-18(21-15)22-16(23)11-4-1-5-12(7-11)17(24)25/h2-3,6,8,11-12H,1,4-5,7H2,(H,24,25)(H,21,22,23)/t11-,12+/m0/s1
InChIKeyZZUFICNNGFLOHD-NWDGAFQWSA-N
MW389.86 g/mol
LogP4.16
Rot. Bonds4

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

cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 25261581) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID25261581
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Namecis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)[C@H]2CCC[C@@H](C(=O)O)C2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O3S/c19-13-6-2-3-10(8-13)15-14(9-20)26-18(21-15)22-16(23)11-4-1-5-12(7-11)17(24)25/h2-3,6,8,11-12H,1,4-5,7H2,(H,24,25)(H,21,22,23)/t11-,12+/m0/s1
InChIKeyZZUFICNNGFLOHD-NWDGAFQWSA-N
XLogP4.16
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 25261581) is cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-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-c1cccc(Cl)c1.
What is the InChIKey of cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZZUFICNNGFLOHD-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c19-13-6-2-3-10(8-13)15-14(9-20)26-18(21-15)22-16(23)11-4-1-5-12(7-11)17(24)25/h2-3,6,8,11-12H,1,4-5,7H2,(H,24,25)(H,21,22,23)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 389.86 g/mol, XLogP of 4.16, 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-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25261581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).