1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide

C12H20N6O2S — CID 70733358

IUPAC1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CC(=O)NCCSc2cn[nH]n2)CC1
InChIInChI=1S/C12H20N6O2S/c13-12(20)9-1-4-18(5-2-9)8-10(19)14-3-6-21-11-7-15-17-16-11/h7,9H,1-6,8H2,(H2,13,20)(H,14,19)(H,15,16,17)
InChIKeyZOGRATUSXDOMBW-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.79
Rot. Bonds7

About 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide

1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide (PubChem CID 70733358) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide
PubChem CID70733358
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CC(=O)NCCSc2cn[nH]n2)CC1
InChIInChI=1S/C12H20N6O2S/c13-12(20)9-1-4-18(5-2-9)8-10(19)14-3-6-21-11-7-15-17-16-11/h7,9H,1-6,8H2,(H2,13,20)(H,14,19)(H,15,16,17)
InChIKeyZOGRATUSXDOMBW-UHFFFAOYSA-N
XLogP-0.79
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.79
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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Related Compounds

1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8531156
2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
CID 95725736
1-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 31314077
ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate
CID 50962383
(2S)-2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidine-1-carboxamide
CID 126433364
1-(2-hydrazinyl-2-oxoethyl)piperidine-4-carboxamide
CID 63568809
1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530947
1-(2H-triazole-4-carbonyl)piperidine-4-carboxamide
CID 110475443
1-[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557450
1-[2-[(2,6-difluorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 16909292
5-[(2S)-1-propylpyrrolidin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]thiophene-2-carboxamide
CID 30956731
1-[2-oxo-2-(pyridin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 2917692

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide (CID 70733358) is 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CC(=O)NCCSc2cn[nH]n2)CC1.
What is the InChIKey of 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide?
The InChIKey is ZOGRATUSXDOMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c13-12(20)9-1-4-18(5-2-9)8-10(19)14-3-6-21-11-7-15-17-16-11/h7,9H,1-6,8H2,(H2,13,20)(H,14,19)(H,15,16,17).
What are the key properties of 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide?
1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide has a molecular weight of 312.40 g/mol, XLogP of -0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 70733358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).