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

C26H33N5O2S — CID 112789941

IUPAC2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)N2CCCC2)cc1
InChIInChI=1S/C26H33N5O2S/c1-18-7-8-19(2)23(15-18)31-20(3)28-29-26(31)34-17-25(32)27-16-24(30-13-5-6-14-30)21-9-11-22(33-4)12-10-21/h7-12,15,24H,5-6,13-14,16-17H2,1-4H3,(H,27,32)
InChIKeyQBGBIQBJEITJEM-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.25
Rot. Bonds9

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

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 112789941) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID112789941
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)N2CCCC2)cc1
InChIInChI=1S/C26H33N5O2S/c1-18-7-8-19(2)23(15-18)31-20(3)28-29-26(31)34-17-25(32)27-16-24(30-13-5-6-14-30)21-9-11-22(33-4)12-10-21/h7-12,15,24H,5-6,13-14,16-17H2,1-4H3,(H,27,32)
InChIKeyQBGBIQBJEITJEM-UHFFFAOYSA-N
XLogP4.25
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 112765097
2-(2,5-dimethylphenyl)sulfanyl-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 30318962
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39760165
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917621
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42988424
2-(3,4-dimethylphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014583
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzamide
CID 25486072
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112794311
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
2-(4-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]acetamide
CID 17013722
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51161543
2-(3,5-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40776120

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 112789941) is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is COc1ccc(C(CNC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)N2CCCC2)cc1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is QBGBIQBJEITJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-18-7-8-19(2)23(15-18)31-20(3)28-29-26(31)34-17-25(32)27-16-24(30-13-5-6-14-30)21-9-11-22(33-4)12-10-21/h7-12,15,24H,5-6,13-14,16-17H2,1-4H3,(H,27,32).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 479.65 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 112789941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).