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

C24H27N5O3S — CID 46745874

IUPACN-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C3CCCN3C(=O)c3ccccc3C)n2C)cc1
InChIInChI=1S/C24H27N5O3S/c1-16-7-4-5-8-19(16)23(31)29-14-6-9-20(29)22-26-27-24(28(22)2)33-15-21(30)25-17-10-12-18(32-3)13-11-17/h4-5,7-8,10-13,20H,6,9,14-15H2,1-3H3,(H,25,30)
InChIKeyWUFZTHZHLKQUJH-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.84
Rot. Bonds7

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

N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46745874) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46745874
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC NameN-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C3CCCN3C(=O)c3ccccc3C)n2C)cc1
InChIInChI=1S/C24H27N5O3S/c1-16-7-4-5-8-19(16)23(31)29-14-6-9-20(29)22-26-27-24(28(22)2)33-15-21(30)25-17-10-12-18(32-3)13-11-17/h4-5,7-8,10-13,20H,6,9,14-15H2,1-3H3,(H,25,30)
InChIKeyWUFZTHZHLKQUJH-UHFFFAOYSA-N
XLogP3.84
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-naphthalen-2-ylacetamide
CID 46751965
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-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 46746837
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-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 46746734
N-[1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2948228
N-[(1R)-1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 1292862
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
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46747474
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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46745874) is N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(C3CCCN3C(=O)c3ccccc3C)n2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WUFZTHZHLKQUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-16-7-4-5-8-19(16)23(31)29-14-6-9-20(29)22-26-27-24(28(22)2)33-15-21(30)25-17-10-12-18(32-3)13-11-17/h4-5,7-8,10-13,20H,6,9,14-15H2,1-3H3,(H,25,30).
What are the key properties of N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46745874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).