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

C24H27N5O2S — CID 46751928

IUPACN-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C(=O)N2CCCC2c2nnc(SCC(=O)NCc3ccccc3)n2C)c1
InChIInChI=1S/C24H27N5O2S/c1-17-8-6-11-19(14-17)23(31)29-13-7-12-20(29)22-26-27-24(28(22)2)32-16-21(30)25-15-18-9-4-3-5-10-18/h3-6,8-11,14,20H,7,12-13,15-16H2,1-2H3,(H,25,30)
InChIKeyBOQWKLRJWZPYOS-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.51
Rot. Bonds7

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

N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46751928) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46751928
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C(=O)N2CCCC2c2nnc(SCC(=O)NCc3ccccc3)n2C)c1
InChIInChI=1S/C24H27N5O2S/c1-17-8-6-11-19(14-17)23(31)29-13-7-12-20(29)22-26-27-24(28(22)2)32-16-21(30)25-15-18-9-4-3-5-10-18/h3-6,8-11,14,20H,7,12-13,15-16H2,1-2H3,(H,25,30)
InChIKeyBOQWKLRJWZPYOS-UHFFFAOYSA-N
XLogP3.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 46751965
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-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 46751993
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
[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 7419775
[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 46752032
N-cyclohexyl-2-[[4-ethyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46752085
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 2937644
2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 46747498
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-[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-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46752217

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46751928) is N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(C(=O)N2CCCC2c2nnc(SCC(=O)NCc3ccccc3)n2C)c1.
What is the InChIKey of N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BOQWKLRJWZPYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-17-8-6-11-19(14-17)23(31)29-13-7-12-20(29)22-26-27-24(28(22)2)32-16-21(30)25-15-18-9-4-3-5-10-18/h3-6,8-11,14,20H,7,12-13,15-16H2,1-2H3,(H,25,30).
What are the key properties of N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 449.58 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46751928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).