2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

C15H19ClN6O — CID 95736584

IUPAC2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC[C@H](n2cncn2)C1)c1ccc(Cl)cn1
InChIInChI=1S/C15H19ClN6O/c1-20(14-5-4-12(16)7-18-14)9-15(23)21-6-2-3-13(8-21)22-11-17-10-19-22/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t13-/m0/s1
InChIKeyPZHSOUKVCQMZHU-ZDUSSCGKSA-N
MW334.81 g/mol
LogP1.63
Rot. Bonds4

About 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 95736584) has the molecular formula C15H19ClN6O and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
PubChem CID95736584
Molecular FormulaC15H19ClN6O
Molecular Weight334.81 g/mol
Exact Mass334.13
IUPAC Name2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC[C@H](n2cncn2)C1)c1ccc(Cl)cn1
InChIInChI=1S/C15H19ClN6O/c1-20(14-5-4-12(16)7-18-14)9-15(23)21-6-2-3-13(8-21)22-11-17-10-19-22/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t13-/m0/s1
InChIKeyPZHSOUKVCQMZHU-ZDUSSCGKSA-N
XLogP1.63
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-chloro-2-pyridinyl)-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43589524
2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114679848
2-[(5-chloro-2-pyridinyl)-methylamino]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775201
(3R)-N-[2-(dimethylamino)pyrimidin-5-yl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124590792
methyl 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]pyrrolidine-2-carboxylate
CID 43623806
2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95315279
3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95283546
2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 56812391
5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one
CID 95736663
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736648
2-[(5-chloro-2-pyridinyl)-methylamino]-1-(1,2-oxazolidin-2-yl)ethanone
CID 113375668
4-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]piperazin-2-one
CID 47367116

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (CID 95736584) is 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is CN(CC(=O)N1CCC[C@H](n2cncn2)C1)c1ccc(Cl)cn1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is PZHSOUKVCQMZHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19ClN6O/c1-20(14-5-4-12(16)7-18-14)9-15(23)21-6-2-3-13(8-21)22-11-17-10-19-22/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 334.81 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95736584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).