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

C25H28N6OS — CID 46827143

IUPACN-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C25H28N6OS/c1-20(23(32)30(19-11-16-26)21-12-5-2-6-13-21)33-25-28-27-24(29-17-9-4-10-18-29)31(25)22-14-7-3-8-15-22/h2-3,5-8,12-15,20H,4,9-11,17-19H2,1H3
InChIKeyPPSSFYFKQWKGCL-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.69
Rot. Bonds8

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

N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 46827143) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID46827143
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC NameN-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C25H28N6OS/c1-20(23(32)30(19-11-16-26)21-12-5-2-6-13-21)33-25-28-27-24(29-17-9-4-10-18-29)31(25)22-14-7-3-8-15-22/h2-3,5-8,12-15,20H,4,9-11,17-19H2,1H3
InChIKeyPPSSFYFKQWKGCL-UHFFFAOYSA-N
XLogP4.69
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55562611
(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4817689
(2R)-N-(2-cyanoethyl)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762387
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7845435
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55540469
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 46827143) is N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is PPSSFYFKQWKGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-20(23(32)30(19-11-16-26)21-12-5-2-6-13-21)33-25-28-27-24(29-17-9-4-10-18-29)31(25)22-14-7-3-8-15-22/h2-3,5-8,12-15,20H,4,9-11,17-19H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 460.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 46827143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).