1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one

C22H29N5O3 — CID 138993882

IUPAC1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
SMILESCc1nc(C)n(C2CN(C(=O)C3CCCN(C(=O)CCOc4ccccc4)C3)C2)n1
InChIInChI=1S/C22H29N5O3/c1-16-23-17(2)27(24-16)19-14-26(15-19)22(29)18-7-6-11-25(13-18)21(28)10-12-30-20-8-4-3-5-9-20/h3-5,8-9,18-19H,6-7,10-15H2,1-2H3
InChIKeyOOIUZZLDOWJCLK-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.99
Rot. Bonds6

About 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one

1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 138993882) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
PubChem CID138993882
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
SMILESCc1nc(C)n(C2CN(C(=O)C3CCCN(C(=O)CCOc4ccccc4)C3)C2)n1
InChIInChI=1S/C22H29N5O3/c1-16-23-17(2)27(24-16)19-14-26(15-19)22(29)18-7-6-11-25(13-18)21(28)10-12-30-20-8-4-3-5-9-20/h3-5,8-9,18-19H,6-7,10-15H2,1-2H3
InChIKeyOOIUZZLDOWJCLK-UHFFFAOYSA-N
XLogP1.99
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one with MolForge

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Related Compounds

1-[3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 56512509
1-[3-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 119376198
1-[3-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 139006517
(2R)-1-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371132
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119417899
2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95737201
1-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 55966129
N-methoxy-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60562165
1-[3-[2-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 119469100
1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55966112
2-[4-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55967026
1-[3-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55967043

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one (CID 138993882) is 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one is Cc1nc(C)n(C2CN(C(=O)C3CCCN(C(=O)CCOc4ccccc4)C3)C2)n1.
What is the InChIKey of 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is OOIUZZLDOWJCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16-23-17(2)27(24-16)19-14-26(15-19)22(29)18-7-6-11-25(13-18)21(28)10-12-30-20-8-4-3-5-9-20/h3-5,8-9,18-19H,6-7,10-15H2,1-2H3.
What are the key properties of 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 411.51 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 138993882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).