2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide

C25H31N5O2S — CID 46826193

IUPAC2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCOc1ccccc1-n1c(SC(C)C(=O)NC(C)c2ccccc2)nnc1N1CCCCC1
InChIInChI=1S/C25H31N5O2S/c1-18(20-12-6-4-7-13-20)26-23(31)19(2)33-25-28-27-24(29-16-10-5-11-17-29)30(25)21-14-8-9-15-22(21)32-3/h4,6-9,12-15,18-19H,5,10-11,16-17H2,1-3H3,(H,26,31)
InChIKeyWEELYBMKEAKCBO-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.62
Rot. Bonds8

About 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide

2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide (PubChem CID 46826193) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
PubChem CID46826193
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCOc1ccccc1-n1c(SC(C)C(=O)NC(C)c2ccccc2)nnc1N1CCCCC1
InChIInChI=1S/C25H31N5O2S/c1-18(20-12-6-4-7-13-20)26-23(31)19(2)33-25-28-27-24(29-16-10-5-11-17-29)30(25)21-14-8-9-15-22(21)32-3/h4,6-9,12-15,18-19H,5,10-11,16-17H2,1-3H3,(H,26,31)
InChIKeyWEELYBMKEAKCBO-UHFFFAOYSA-N
XLogP4.62
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 75657180
N-(2,6-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43015367
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 42890949
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 46685265
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500119
2-[1-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 55833451
(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 40660081
N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826226
(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
N-(2,3-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27763015
1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine
CID 24579760

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide (CID 46826193) is 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide is COc1ccccc1-n1c(SC(C)C(=O)NC(C)c2ccccc2)nnc1N1CCCCC1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
The InChIKey is WEELYBMKEAKCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-18(20-12-6-4-7-13-20)26-23(31)19(2)33-25-28-27-24(29-16-10-5-11-17-29)30(25)21-14-8-9-15-22(21)32-3/h4,6-9,12-15,18-19H,5,10-11,16-17H2,1-3H3,(H,26,31).
What are the key properties of 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide has a molecular weight of 465.62 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 46826193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).