N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide

C18H25N5OS — CID 99959733

IUPACN-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCCCSc1ccccc1)c1cn(C[C@H]2CCCNC2)nn1
InChIInChI=1S/C18H25N5OS/c24-18(20-10-5-11-25-16-7-2-1-3-8-16)17-14-23(22-21-17)13-15-6-4-9-19-12-15/h1-3,7-8,14-15,19H,4-6,9-13H2,(H,20,24)/t15-/m0/s1
InChIKeyBOQRCHLJYHGITG-HNNXBMFYSA-N
MW359.50 g/mol
LogP2.19
Rot. Bonds8

About N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide

N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide (PubChem CID 99959733) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
PubChem CID99959733
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC NameN-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCCCSc1ccccc1)c1cn(C[C@H]2CCCNC2)nn1
InChIInChI=1S/C18H25N5OS/c24-18(20-10-5-11-25-16-7-2-1-3-8-16)17-14-23(22-21-17)13-15-6-4-9-19-12-15/h1-3,7-8,14-15,19H,4-6,9-13H2,(H,20,24)/t15-/m0/s1
InChIKeyBOQRCHLJYHGITG-HNNXBMFYSA-N
XLogP2.19
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(piperidin-3-ylmethyl)-N-(2-pyridin-3-ylethyl)triazole-4-carboxamide
CID 50973548
N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95149109
N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 118792392
N-[2-(cyclohexen-1-yl)ethyl]-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95121995
N-[2-[methyl(methylsulfonyl)amino]ethyl]-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95205588
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 135990311
N-[(5-ethyl-2-pyridinyl)methyl]-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95146832
N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 56713630
N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95211615
1-phenyl-N-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 119461356
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95120626
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95218053

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide (CID 99959733) is N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide is O=C(NCCCSc1ccccc1)c1cn(C[C@H]2CCCNC2)nn1.
What is the InChIKey of N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide?
The InChIKey is BOQRCHLJYHGITG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5OS/c24-18(20-10-5-11-25-16-7-2-1-3-8-16)17-14-23(22-21-17)13-15-6-4-9-19-12-15/h1-3,7-8,14-15,19H,4-6,9-13H2,(H,20,24)/t15-/m0/s1.
What are the key properties of N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide?
N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 99959733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).