2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

C20H23ClN4O2S — CID 126350194

IUPAC2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C
InChIInChI=1S/C20H23ClN4O2S/c1-12-5-3-4-6-15(12)22-18(26)11-28-20-24-23-19(25(20)2)17-10-13-9-14(21)7-8-16(13)27-17/h7-10,12,15H,3-6,11H2,1-2H3,(H,22,26)/t12-,15+/m1/s1
InChIKeyIFCMYQSPIJGVNT-DOMZBBRYSA-N
MW418.95 g/mol
LogP4.67
Rot. Bonds5

About 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (PubChem CID 126350194) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
PubChem CID126350194
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C
InChIInChI=1S/C20H23ClN4O2S/c1-12-5-3-4-6-15(12)22-18(26)11-28-20-24-23-19(25(20)2)17-10-13-9-14(21)7-8-16(13)27-17/h7-10,12,15H,3-6,11H2,1-2H3,(H,22,26)/t12-,15+/m1/s1
InChIKeyIFCMYQSPIJGVNT-DOMZBBRYSA-N
XLogP4.67
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]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

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 40989490
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7963401
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11893656
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126347349
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 26368451
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 126335837
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4269081
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 126351893
4-chloro-N-[2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495416
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11903440
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7724108
ethyl 2-[[2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126347676

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (CID 126350194) is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C.
What is the InChIKey of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is IFCMYQSPIJGVNT-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-12-5-3-4-6-15(12)22-18(26)11-28-20-24-23-19(25(20)2)17-10-13-9-14(21)7-8-16(13)27-17/h7-10,12,15H,3-6,11H2,1-2H3,(H,22,26)/t12-,15+/m1/s1.
What are the key properties of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 418.95 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 126350194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).