[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone

C18H31N7O — CID 70742447

IUPAC[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone
SMILESCC1CCCCN1C1CN(C(=O)c2cn(CCN3CCNCC3)nn2)C1
InChIInChI=1S/C18H31N7O/c1-15-4-2-3-7-25(15)16-12-23(13-16)18(26)17-14-24(21-20-17)11-10-22-8-5-19-6-9-22/h14-16,19H,2-13H2,1H3
InChIKeyQJGOVKYOPAMMQY-UHFFFAOYSA-N
MW361.49 g/mol
LogP-0.12
Rot. Bonds5

About [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone

[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone (PubChem CID 70742447) has the molecular formula C18H31N7O and a molecular weight of 361.49 g/mol. Its IUPAC name is [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone
PubChem CID70742447
Molecular FormulaC18H31N7O
Molecular Weight361.49 g/mol
Exact Mass361.26
IUPAC Name[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone
SMILESCC1CCCCN1C1CN(C(=O)c2cn(CCN3CCNCC3)nn2)C1
InChIInChI=1S/C18H31N7O/c1-15-4-2-3-7-25(15)16-12-23(13-16)18(26)17-14-24(21-20-17)11-10-22-8-5-19-6-9-22/h14-16,19H,2-13H2,1H3
InChIKeyQJGOVKYOPAMMQY-UHFFFAOYSA-N
XLogP-0.12
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589213
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589215
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[1-(2-piperidin-1-ylethyl)triazol-4-yl]methanone
CID 26410975
1-[2-(3,4-dimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 63608693
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119635325
[(2S,6R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone
CID 167907415
[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470313
[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 25386522
[1-(2-cyclohexylethyl)triazol-4-yl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45176698
11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 75100827
2-(benzotriazol-2-yl)-1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]ethanone
CID 96579253
(4-phenylpiperazin-1-yl)-[1-[2-(4-phenylpiperazin-1-yl)ethyl]triazol-4-yl]methanone;hydrochloride
CID 142648065

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone?
The IUPAC name of [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone (CID 70742447) is [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone.
What is the SMILES notation for [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone?
The canonical SMILES for [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone is CC1CCCCN1C1CN(C(=O)c2cn(CCN3CCNCC3)nn2)C1.
What is the InChIKey of [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone?
The InChIKey is QJGOVKYOPAMMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O/c1-15-4-2-3-7-25(15)16-12-23(13-16)18(26)17-14-24(21-20-17)11-10-22-8-5-19-6-9-22/h14-16,19H,2-13H2,1H3.
What are the key properties of [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone?
[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone has a molecular weight of 361.49 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone is sourced from PubChem (CID 70742447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).