N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride

C22H29ClN6O — CID 86820309

IUPACN-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCl.N#CC1(NC(=O)CN2CCCC(c3nc(-c4ccccc4)n[nH]3)C2)CCCCC1
InChIInChI=1S/C22H28N6O.ClH/c23-16-22(11-5-2-6-12-22)25-19(29)15-28-13-7-10-18(14-28)21-24-20(26-27-21)17-8-3-1-4-9-17;/h1,3-4,8-9,18H,2,5-7,10-15H2,(H,25,29)(H,24,26,27);1H
InChIKeyPFUQKJBWXJYOIC-UHFFFAOYSA-N
MW428.97 g/mol
LogP3.42
Rot. Bonds5

About N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride

N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 86820309) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID86820309
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC NameN-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCl.N#CC1(NC(=O)CN2CCCC(c3nc(-c4ccccc4)n[nH]3)C2)CCCCC1
InChIInChI=1S/C22H28N6O.ClH/c23-16-22(11-5-2-6-12-22)25-19(29)15-28-13-7-10-18(14-28)21-24-20(26-27-21)17-8-3-1-4-9-17;/h1,3-4,8-9,18H,2,5-7,10-15H2,(H,25,29)(H,24,26,27);1H
InChIKeyPFUQKJBWXJYOIC-UHFFFAOYSA-N
XLogP3.42
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride with MolForge

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Related Compounds

2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111045
N-(1-cyanocyclohexyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 51980802
N-(1-cyanocyclopentyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 47104633
2-(4-benzoylpiperazin-1-yl)-N-(1-cyanocyclopentyl)acetamide
CID 4782285
N-(1-cyanocyclopentyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903348
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
2-phenyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192244
N-(1-cyanocyclopentyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62547397
2-(azocan-1-yl)-N-(1-cyanocyclopentyl)acetamide
CID 2472458
N-(1-cyanocyclopentyl)-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 51104474
N-(1-cyanocyclopentyl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34944552
N-(1-cyanocyclopentyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 4825124

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride (CID 86820309) is N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride is Cl.N#CC1(NC(=O)CN2CCCC(c3nc(-c4ccccc4)n[nH]3)C2)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is PFUQKJBWXJYOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.ClH/c23-16-22(11-5-2-6-12-22)25-19(29)15-28-13-7-10-18(14-28)21-24-20(26-27-21)17-8-3-1-4-9-17;/h1,3-4,8-9,18H,2,5-7,10-15H2,(H,25,29)(H,24,26,27);1H.
What are the key properties of N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride?
N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 428.97 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 86820309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).