(2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C17H23N5OS — CID 124504963

IUPAC(2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H23N5OS/c1-13(24-17-18-12-19-21-17)16(23)20-15-7-9-22(10-8-15)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3,(H,20,23)(H,18,19,21)/t13-/m0/s1
InChIKeyQIKPASOTHKYEAD-ZDUSSCGKSA-N
MW345.47 g/mol
LogP2.07
Rot. Bonds6

About (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 124504963) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID124504963
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H23N5OS/c1-13(24-17-18-12-19-21-17)16(23)20-15-7-9-22(10-8-15)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3,(H,20,23)(H,18,19,21)/t13-/m0/s1
InChIKeyQIKPASOTHKYEAD-ZDUSSCGKSA-N
XLogP2.07
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 94184768
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 8933148
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 40810762
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 47008045
(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979314
(2S)-2-(4-benzylpiperazin-1-yl)-N-cyclopentylpropanamide
CID 2410459
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785079
(2S)-2-(4-benzylpiperazin-1-yl)-N-cyclohexylpropanamide
CID 51613241
4-amino-N-(1-benzylpiperidin-4-yl)-2-methylbutanamide
CID 80541388
N-(1-benzylpiperidin-4-yl)-2-phenoxypropanamide
CID 3246759

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 124504963) is (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is C[C@H](Sc1ncn[nH]1)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is QIKPASOTHKYEAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13(24-17-18-12-19-21-17)16(23)20-15-7-9-22(10-8-15)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3,(H,20,23)(H,18,19,21)/t13-/m0/s1.
What are the key properties of (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 345.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 124504963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).