N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H31N5OS — CID 24791272

IUPACN-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)Cc1ccc(CN2CCCC(NC(=O)CSc3nncn3C)C2)cc1
InChIInChI=1S/C21H31N5OS/c1-16(2)11-17-6-8-18(9-7-17)12-26-10-4-5-19(13-26)23-20(27)14-28-21-24-22-15-25(21)3/h6-9,15-16,19H,4-5,10-14H2,1-3H3,(H,23,27)
InChIKeyRNQWQXGMUJKBBD-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.89
Rot. Bonds8

About N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24791272) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24791272
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC NameN-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)Cc1ccc(CN2CCCC(NC(=O)CSc3nncn3C)C2)cc1
InChIInChI=1S/C21H31N5OS/c1-16(2)11-17-6-8-18(9-7-17)12-26-10-4-5-19(13-26)23-20(27)14-28-21-24-22-15-25(21)3/h6-9,15-16,19H,4-5,10-14H2,1-3H3,(H,23,27)
InChIKeyRNQWQXGMUJKBBD-UHFFFAOYSA-N
XLogP2.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide 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

CID 582245
CID 582245
CID 2363010
CID 2363010
CID 2410322
CID 2410322
CID 9261962
CID 9261962
CID 645178
CID 645178
CID 855554
CID 855554
CID 2348035
CID 2348035
CID 2362783
CID 2362783
CID 4217746
CID 4217746
CID 24819184
CID 24819184
CID 3900789
CID 3900789
CID 4785081
CID 4785081

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24791272) is N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)Cc1ccc(CN2CCCC(NC(=O)CSc3nncn3C)C2)cc1.
What is the InChIKey of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RNQWQXGMUJKBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-16(2)11-17-6-8-18(9-7-17)12-26-10-4-5-19(13-26)23-20(27)14-28-21-24-22-15-25(21)3/h6-9,15-16,19H,4-5,10-14H2,1-3H3,(H,23,27).
What are the key properties of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 401.58 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24791272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).