cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

C18H23N3O2S — CID 10154626

IUPACcis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(=O)Nc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1
InChIInChI=1S/C18H23N3O2S/c1-13(22)21-15-6-4-7-16(11-15)24-12-14-5-2-3-8-17(14)18(23)20-10-9-19/h4,6-7,11,14,17H,2-3,5,8,10,12H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m0/s1
InChIKeyWVSQGOJDOJLJAO-WMLDXEAASA-N
MW345.47 g/mol
LogP3.18
Rot. Bonds6

About cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 10154626) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID10154626
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namecis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(=O)Nc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1
InChIInChI=1S/C18H23N3O2S/c1-13(22)21-15-6-4-7-16(11-15)24-12-14-5-2-3-8-17(14)18(23)20-10-9-19/h4,6-7,11,14,17H,2-3,5,8,10,12H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m0/s1
InChIKeyWVSQGOJDOJLJAO-WMLDXEAASA-N
XLogP3.18
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 10154626) is cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is CC(=O)Nc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1.
What is the InChIKey of cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is WVSQGOJDOJLJAO-WMLDXEAASA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13(22)21-15-6-4-7-16(11-15)24-12-14-5-2-3-8-17(14)18(23)20-10-9-19/h4,6-7,11,14,17H,2-3,5,8,10,12H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(3-acetamidophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10154626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).