1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

C17H26N6O — CID 70783480

IUPAC1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCCCC2CCn2ccnc2C)n[nH]1
InChIInChI=1S/C17H26N6O/c1-13-19-16(21-20-13)6-7-17(24)23-10-4-3-5-15(23)8-11-22-12-9-18-14(22)2/h9,12,15H,3-8,10-11H2,1-2H3,(H,19,20,21)
InChIKeyDKXFOQCTEXYBIF-UHFFFAOYSA-N
MW330.44 g/mol
LogP2.02
Rot. Bonds6

About 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 70783480) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID70783480
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCCCC2CCn2ccnc2C)n[nH]1
InChIInChI=1S/C17H26N6O/c1-13-19-16(21-20-13)6-7-17(24)23-10-4-3-5-15(23)8-11-22-12-9-18-14(22)2/h9,12,15H,3-8,10-11H2,1-2H3,(H,19,20,21)
InChIKeyDKXFOQCTEXYBIF-UHFFFAOYSA-N
XLogP2.02
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-imidazol-1-yl-1-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
CID 71872794
4-(2-methylimidazol-1-yl)-1-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
CID 71872806
N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 71880820
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72142705
N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-4-(1,2,4-triazol-1-yl)butanamide
CID 72149987
1-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclopropanamine
CID 72851669
N,N-dimethyl-3-(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine
CID 72888327
[3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)-3-oxopropyl]amine dihydrochloride
CID 72893405
3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 99927628
3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 99972068
4-imidazol-1-yl-1-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine
CID 132383679
1-butyryl-4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 72930455

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 70783480) is 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is Cc1nc(CCC(=O)N2CCCCC2CCn2ccnc2C)n[nH]1.
What is the InChIKey of 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is DKXFOQCTEXYBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-13-19-16(21-20-13)6-7-17(24)23-10-4-3-5-15(23)8-11-22-12-9-18-14(22)2/h9,12,15H,3-8,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 330.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 70783480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).