N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H27N5OS — CID 11923229

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccncc1
InChIInChI=1S/C20H27N5OS/c1-4-12-25-19(16-8-10-21-11-9-16)23-24-20(25)27-13-18(26)22-17-7-5-6-14(2)15(17)3/h4,8-11,14-15,17H,1,5-7,12-13H2,2-3H3,(H,22,26)/t14-,15+,17+/m0/s1
InChIKeyOWEAXMPYVHEIQN-ZMSDIMECSA-N
MW385.54 g/mol
LogP3.56
Rot. Bonds7

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 11923229) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID11923229
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccncc1
InChIInChI=1S/C20H27N5OS/c1-4-12-25-19(16-8-10-21-11-9-16)23-24-20(25)27-13-18(26)22-17-7-5-6-14(2)15(17)3/h4,8-11,14-15,17H,1,5-7,12-13H2,2-3H3,(H,22,26)/t14-,15+,17+/m0/s1
InChIKeyOWEAXMPYVHEIQN-ZMSDIMECSA-N
XLogP3.56
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1375502
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11887884
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6600675
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11917002
N-cyclopentyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468346
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7024045
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11907314
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625659
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 112780221
N-(methylcarbamoyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2816417
N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4817319
1-(4-methylpiperidin-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 66485314

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 11923229) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccncc1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OWEAXMPYVHEIQN-ZMSDIMECSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-4-12-25-19(16-8-10-21-11-9-16)23-24-20(25)27-13-18(26)22-17-7-5-6-14(2)15(17)3/h4,8-11,14-15,17H,1,5-7,12-13H2,2-3H3,(H,22,26)/t14-,15+,17+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 385.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 11923229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).