cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide

C17H19N5O2S — CID 10108990

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C17H19N5O2S/c18-7-10-20-15(23)14-4-2-1-3-13(14)11-25-17-22-21-16(24-17)12-5-8-19-9-6-12/h5-6,8-9,13-14H,1-4,10-11H2,(H,20,23)/t13-,14+/m0/s1
InChIKeySGRPFTQEKZGSCN-UONOGXRCSA-N
MW357.44 g/mol
LogP2.67
Rot. Bonds6

About cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 10108990) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID10108990
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C17H19N5O2S/c18-7-10-20-15(23)14-4-2-1-3-13(14)11-25-17-22-21-16(24-17)12-5-8-19-9-6-12/h5-6,8-9,13-14H,1-4,10-11H2,(H,20,23)/t13-,14+/m0/s1
InChIKeySGRPFTQEKZGSCN-UONOGXRCSA-N
XLogP2.67
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 10108990) is cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nnc(-c2ccncc2)o1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is SGRPFTQEKZGSCN-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19N5O2S/c18-7-10-20-15(23)14-4-2-1-3-13(14)11-25-17-22-21-16(24-17)12-5-8-19-9-6-12/h5-6,8-9,13-14H,1-4,10-11H2,(H,20,23)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10108990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).