2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C16H25N7O — CID 72927433

IUPAC2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCCC(c2nnc(Cn3ccnc3C)n2C)C1
InChIInChI=1S/C16H25N7O/c1-12-18-6-8-22(12)11-14-19-20-16(21(14)3)13-5-4-7-23(10-13)15(24)9-17-2/h6,8,13,17H,4-5,7,9-11H2,1-3H3
InChIKeyDPPNSHSPTCNFOZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.29
Rot. Bonds5

About 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 72927433) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID72927433
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCCC(c2nnc(Cn3ccnc3C)n2C)C1
InChIInChI=1S/C16H25N7O/c1-12-18-6-8-22(12)11-14-19-20-16(21(14)3)13-5-4-7-23(10-13)15(24)9-17-2/h6,8,13,17H,4-5,7,9-11H2,1-3H3
InChIKeyDPPNSHSPTCNFOZ-UHFFFAOYSA-N
XLogP0.29
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72925022
2-(2-methylimidazol-1-yl)-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70732883
[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 72883303
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 97202476
cyclobutyl-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72896190
4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide
CID 72909332
(3R)-1-(2-methoxyethyl)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
CID 97201166
4-[[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97210700
3-methyl-6-[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyridazine
CID 97208390
2-[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine
CID 97154316
N,N-dimethyl-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 72883167
3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 72924066

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 72927433) is 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CNCC(=O)N1CCCC(c2nnc(Cn3ccnc3C)n2C)C1.
What is the InChIKey of 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is DPPNSHSPTCNFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-12-18-6-8-22(12)11-14-19-20-16(21(14)3)13-5-4-7-23(10-13)15(24)9-17-2/h6,8,13,17H,4-5,7,9-11H2,1-3H3.
What are the key properties of 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 331.42 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72927433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).