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

C17H25N7O2 — CID 72909332

IUPAC4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide
SMILESCc1nccn1Cc1nnc(C2CCN(C(=O)CCC(N)=O)CC2)n1C
InChIInChI=1S/C17H25N7O2/c1-12-19-7-10-24(12)11-15-20-21-17(22(15)2)13-5-8-23(9-6-13)16(26)4-3-14(18)25/h7,10,13H,3-6,8-9,11H2,1-2H3,(H2,18,25)
InChIKeyYDJCEDZNWJBFOY-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.34
Rot. Bonds6

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

4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide (PubChem CID 72909332) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide
PubChem CID72909332
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide
SMILESCc1nccn1Cc1nnc(C2CCN(C(=O)CCC(N)=O)CC2)n1C
InChIInChI=1S/C17H25N7O2/c1-12-19-7-10-24(12)11-15-20-21-17(22(15)2)13-5-8-23(9-6-13)16(26)4-3-14(18)25/h7,10,13H,3-6,8-9,11H2,1-2H3,(H2,18,25)
InChIKeyYDJCEDZNWJBFOY-UHFFFAOYSA-N
XLogP0.34
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 72883167
cyclobutyl-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72896190
2-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72899691
2-(methylamino)-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72927433
2-methoxy-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72925022
4-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72934485
4,6-dimethyl-2-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 72882667
2-cyclopropyl-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72872849
[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 72883303
1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
CID 72883081
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
[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
CID 72839586

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide (CID 72909332) is 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide is Cc1nccn1Cc1nnc(C2CCN(C(=O)CCC(N)=O)CC2)n1C.
What is the InChIKey of 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide?
The InChIKey is YDJCEDZNWJBFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-12-19-7-10-24(12)11-15-20-21-17(22(15)2)13-5-8-23(9-6-13)16(26)4-3-14(18)25/h7,10,13H,3-6,8-9,11H2,1-2H3,(H2,18,25).
What are the key properties of 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide?
4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide has a molecular weight of 359.43 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 72909332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).