4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride

C17H27ClN6O2 — CID 154902665

IUPAC4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride
SMILESCN(C)Cc1nnc(C2CC(NC(=O)C3(C#N)CCOCC3)C2)n1C.Cl
InChIInChI=1S/C17H26N6O2.ClH/c1-22(2)10-14-20-21-15(23(14)3)12-8-13(9-12)19-16(24)17(11-18)4-6-25-7-5-17;/h12-13H,4-10H2,1-3H3,(H,19,24);1H
InChIKeyIRENKKLPKCRXNK-UHFFFAOYSA-N
MW382.90 g/mol
LogP0.98
Rot. Bonds5

About 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride

4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride (PubChem CID 154902665) has the molecular formula C17H27ClN6O2 and a molecular weight of 382.90 g/mol. Its IUPAC name is 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride
PubChem CID154902665
Molecular FormulaC17H27ClN6O2
Molecular Weight382.90 g/mol
Exact Mass382.19
IUPAC Name4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride
SMILESCN(C)Cc1nnc(C2CC(NC(=O)C3(C#N)CCOCC3)C2)n1C.Cl
InChIInChI=1S/C17H26N6O2.ClH/c1-22(2)10-14-20-21-15(23(14)3)12-8-13(9-12)19-16(24)17(11-18)4-6-25-7-5-17;/h12-13H,4-10H2,1-3H3,(H,19,24);1H
InChIKeyIRENKKLPKCRXNK-UHFFFAOYSA-N
XLogP0.98
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxan-4-amine
CID 91784875
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 91792882
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 91768343
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-benzofuran-3-carboxamide;hydrochloride
CID 154902247
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-3-carboxamide;hydrochloride
CID 154903589
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 91777461
2-(1,2-benzoxazol-3-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
CID 91797497
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-ethoxybenzamide
CID 91791437
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride
CID 154902517
N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 91791171
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(1H-1,2,4-triazol-5-yl)benzamide
CID 91765404
1-cyano-N-(3-methylcyclobutyl)cyclohexane-1-carboxamide
CID 115671011

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride (CID 154902665) is 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride is CN(C)Cc1nnc(C2CC(NC(=O)C3(C#N)CCOCC3)C2)n1C.Cl.
What is the InChIKey of 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is IRENKKLPKCRXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2.ClH/c1-22(2)10-14-20-21-15(23(14)3)12-8-13(9-12)19-16(24)17(11-18)4-6-25-7-5-17;/h12-13H,4-10H2,1-3H3,(H,19,24);1H.
What are the key properties of 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride?
4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 382.90 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 154902665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).