2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide

C27H27N5O2S — CID 46751965

IUPAC2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
SMILESCc1cccc(C(=O)N2CCCC2c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c1
InChIInChI=1S/C27H27N5O2S/c1-18-7-5-10-21(15-18)26(34)32-14-6-11-23(32)25-29-30-27(31(25)2)35-17-24(33)28-22-13-12-19-8-3-4-9-20(19)16-22/h3-5,7-10,12-13,15-16,23H,6,11,14,17H2,1-2H3,(H,28,33)
InChIKeyDKDJHHKJOQVTLZ-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.98
Rot. Bonds6

About 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide

2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide (PubChem CID 46751965) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
PubChem CID46751965
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
SMILESCc1cccc(C(=O)N2CCCC2c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c1
InChIInChI=1S/C27H27N5O2S/c1-18-7-5-10-21(15-18)26(34)32-14-6-11-23(32)25-29-30-27(31(25)2)35-17-24(33)28-22-13-12-19-8-3-4-9-20(19)16-22/h3-5,7-10,12-13,15-16,23H,6,11,14,17H2,1-2H3,(H,28,33)
InChIKeyDKDJHHKJOQVTLZ-UHFFFAOYSA-N
XLogP4.98
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide 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-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 46751993
N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46751928
N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46751967
2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 46747498
2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 46752008
2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 46752232
N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46745874
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 46746734
[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 46752032
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855724
N-cyclohexyl-2-[[4-ethyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46752085
N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46752230

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide?
The IUPAC name of 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide (CID 46751965) is 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide?
The canonical SMILES for 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide is Cc1cccc(C(=O)N2CCCC2c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c1.
What is the InChIKey of 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide?
The InChIKey is DKDJHHKJOQVTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-18-7-5-10-21(15-18)26(34)32-14-6-11-23(32)25-29-30-27(31(25)2)35-17-24(33)28-22-13-12-19-8-3-4-9-20(19)16-22/h3-5,7-10,12-13,15-16,23H,6,11,14,17H2,1-2H3,(H,28,33).
What are the key properties of 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide?
2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide has a molecular weight of 485.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 46751965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).