2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide

C26H30ClN5O2S — CID 46753158

IUPAC2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(C2CCCN2C(=O)c2ccccc2Cl)n1CC
InChIInChI=1S/C26H30ClN5O2S/c1-4-18-11-8-10-17(3)23(18)28-22(33)16-35-26-30-29-24(31(26)5-2)21-14-9-15-32(21)25(34)19-12-6-7-13-20(19)27/h6-8,10-13,21H,4-5,9,14-16H2,1-3H3,(H,28,33)
InChIKeyBGBDJAIBAGUSPT-UHFFFAOYSA-N
MW512.08 g/mol
LogP5.53
Rot. Bonds8

About 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide

2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 46753158) has the molecular formula C26H30ClN5O2S and a molecular weight of 512.08 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID46753158
Molecular FormulaC26H30ClN5O2S
Molecular Weight512.08 g/mol
Exact Mass511.18
IUPAC Name2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(C2CCCN2C(=O)c2ccccc2Cl)n1CC
InChIInChI=1S/C26H30ClN5O2S/c1-4-18-11-8-10-17(3)23(18)28-22(33)16-35-26-30-29-24(31(26)5-2)21-14-9-15-32(21)25(34)19-12-6-7-13-20(19)27/h6-8,10-13,21H,4-5,9,14-16H2,1-3H3,(H,28,33)
InChIKeyBGBDJAIBAGUSPT-UHFFFAOYSA-N
XLogP5.53
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)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-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46745997
2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 46753149
2-[[4-ethyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 46747620
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746013
2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 46753243
N-(4-chlorophenyl)-2-[[5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746115
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 855135
N-(4-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46747599
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 46746878
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 46746883
N-(3,5-dimethylphenyl)-2-[[5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746176
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 41140661

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 46753158) is 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)CSc1nnc(C2CCCN2C(=O)c2ccccc2Cl)n1CC.
What is the InChIKey of 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is BGBDJAIBAGUSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2S/c1-4-18-11-8-10-17(3)23(18)28-22(33)16-35-26-30-29-24(31(26)5-2)21-14-9-15-32(21)25(34)19-12-6-7-13-20(19)27/h6-8,10-13,21H,4-5,9,14-16H2,1-3H3,(H,28,33).
What are the key properties of 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 512.08 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 46753158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).