(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide

C13H20N8OS — CID 126441556

IUPAC(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide
SMILESCc1nc([C@@H]2CCCN(C(=O)NCCSc3cn[nH]n3)C2)n[nH]1
InChIInChI=1S/C13H20N8OS/c1-9-16-12(19-17-9)10-3-2-5-21(8-10)13(22)14-4-6-23-11-7-15-20-18-11/h7,10H,2-6,8H2,1H3,(H,14,22)(H,15,18,20)(H,16,17,19)/t10-/m1/s1
InChIKeyKMSWRJHPFWUSRX-SNVBAGLBSA-N
MW336.43 g/mol
LogP0.91
Rot. Bonds5

About (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide

(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide (PubChem CID 126441556) has the molecular formula C13H20N8OS and a molecular weight of 336.43 g/mol. Its IUPAC name is (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide
PubChem CID126441556
Molecular FormulaC13H20N8OS
Molecular Weight336.43 g/mol
Exact Mass336.15
IUPAC Name(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide
SMILESCc1nc([C@@H]2CCCN(C(=O)NCCSc3cn[nH]n3)C2)n[nH]1
InChIInChI=1S/C13H20N8OS/c1-9-16-12(19-17-9)10-3-2-5-21(8-10)13(22)14-4-6-23-11-7-15-20-18-11/h7,10H,2-6,8H2,1H3,(H,14,22)(H,15,18,20)(H,16,17,19)/t10-/m1/s1
InChIKeyKMSWRJHPFWUSRX-SNVBAGLBSA-N
XLogP0.91
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide
CID 119072353
(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide
CID 125138168
3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 75476886
(3R)-3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 97350725
(3R)-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97285122
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 53192155
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 127476732
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
CID 74236414
(3R)-N-(6-cyano-3-pyridinyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 125168413
(3S)-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97321208
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 131895050

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide (CID 126441556) is (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide is Cc1nc([C@@H]2CCCN(C(=O)NCCSc3cn[nH]n3)C2)n[nH]1.
What is the InChIKey of (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide?
The InChIKey is KMSWRJHPFWUSRX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N8OS/c1-9-16-12(19-17-9)10-3-2-5-21(8-10)13(22)14-4-6-23-11-7-15-20-18-11/h7,10H,2-6,8H2,1H3,(H,14,22)(H,15,18,20)(H,16,17,19)/t10-/m1/s1.
What are the key properties of (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide?
(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide has a molecular weight of 336.43 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 126441556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).