2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

C25H31N5OS — CID 43032230

IUPAC2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C25H31N5OS/c1-17-15-18(2)22(19(3)16-17)26-23(31)20(4)32-25-28-27-24(29-13-9-6-10-14-29)30(25)21-11-7-5-8-12-21/h5,7-8,11-12,15-16,20H,6,9-10,13-14H2,1-4H3,(H,26,31)
InChIKeyVFHCWDAMHXFJAH-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.30
Rot. Bonds6

About 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 43032230) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID43032230
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C25H31N5OS/c1-17-15-18(2)22(19(3)16-17)26-23(31)20(4)32-25-28-27-24(29-13-9-6-10-14-29)30(25)21-11-7-5-8-12-21/h5,7-8,11-12,15-16,20H,6,9-10,13-14H2,1-4H3,(H,26,31)
InChIKeyVFHCWDAMHXFJAH-UHFFFAOYSA-N
XLogP5.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
N-(3-methyl-1,2-oxazol-5-yl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24604189
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 46827104
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971
N-(2,5-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500115
(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
N-(2,6-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43015367
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40669067
N-(3-acetylphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609912
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 24500131
N-(2-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55425639

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (CID 43032230) is 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)C(C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)c(C)c1.
What is the InChIKey of 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is VFHCWDAMHXFJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-17-15-18(2)22(19(3)16-17)26-23(31)20(4)32-25-28-27-24(29-13-9-6-10-14-29)30(25)21-11-7-5-8-12-21/h5,7-8,11-12,15-16,20H,6,9-10,13-14H2,1-4H3,(H,26,31).
What are the key properties of 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 449.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 43032230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).