N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide

C17H22ClN5O — CID 9116505

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
SMILESC[C@H]1C[C@H](C)CN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1
InChIInChI=1S/C17H22ClN5O/c1-12-5-13(2)8-22(7-12)9-17(24)21-15-6-14(18)3-4-16(15)23-11-19-10-20-23/h3-4,6,10-13H,5,7-9H2,1-2H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyGWEZLZUAQGIJAI-STQMWFEESA-N
MW347.85 g/mol
LogP2.84
Rot. Bonds4

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide (PubChem CID 9116505) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
PubChem CID9116505
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
SMILESC[C@H]1C[C@H](C)CN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1
InChIInChI=1S/C17H22ClN5O/c1-12-5-13(2)8-22(7-12)9-17(24)21-15-6-14(18)3-4-16(15)23-11-19-10-20-23/h3-4,6,10-13H,5,7-9H2,1-2H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyGWEZLZUAQGIJAI-STQMWFEESA-N
XLogP2.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide (CID 9116505) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide is C[C@H]1C[C@H](C)CN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide?
The InChIKey is GWEZLZUAQGIJAI-STQMWFEESA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-12-5-13(2)8-22(7-12)9-17(24)21-15-6-14(18)3-4-16(15)23-11-19-10-20-23/h3-4,6,10-13H,5,7-9H2,1-2H3,(H,21,24)/t12-,13-/m0/s1.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide has a molecular weight of 347.85 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide is sourced from PubChem (CID 9116505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).