1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide

C22H30N6O2S — CID 55540469

IUPAC1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
SMILESCC(Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C22H30N6O2S/c1-16(20(30)26-14-10-17(11-15-26)19(23)29)31-22-25-24-21(27-12-6-3-7-13-27)28(22)18-8-4-2-5-9-18/h2,4-5,8-9,16-17H,3,6-7,10-15H2,1H3,(H2,23,29)
InChIKeyDXNKPBKFKAWCFH-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.46
Rot. Bonds6

About 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide

1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide (PubChem CID 55540469) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
PubChem CID55540469
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
SMILESCC(Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C22H30N6O2S/c1-16(20(30)26-14-10-17(11-15-26)19(23)29)31-22-25-24-21(27-12-6-3-7-13-27)28(22)18-8-4-2-5-9-18/h2,4-5,8-9,16-17H,3,6-7,10-15H2,1H3,(H2,23,29)
InChIKeyDXNKPBKFKAWCFH-UHFFFAOYSA-N
XLogP2.46
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
CID 27778867
(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 24500131
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 43032230
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
1-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55523567
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55524330
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
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40669067
1-(azepan-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014887

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide (CID 55540469) is 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide is CC(Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide?
The InChIKey is DXNKPBKFKAWCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-16(20(30)26-14-10-17(11-15-26)19(23)29)31-22-25-24-21(27-12-6-3-7-13-27)28(22)18-8-4-2-5-9-18/h2,4-5,8-9,16-17H,3,6-7,10-15H2,1H3,(H2,23,29).
What are the key properties of 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide?
1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 55540469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).