1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone

C18H18N6O4 — CID 91892116

IUPAC1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCc1nc(-c2cn(C3CCCN(C(=O)c4ccc5c(c4)OCO5)C3)nn2)no1
InChIInChI=1S/C18H18N6O4/c1-11-19-17(21-28-11)14-9-24(22-20-14)13-3-2-6-23(8-13)18(25)12-4-5-15-16(7-12)27-10-26-15/h4-5,7,9,13H,2-3,6,8,10H2,1H3
InChIKeyTTWWTSSUKANKHH-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.84
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91892116) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91892116
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCc1nc(-c2cn(C3CCCN(C(=O)c4ccc5c(c4)OCO5)C3)nn2)no1
InChIInChI=1S/C18H18N6O4/c1-11-19-17(21-28-11)14-9-24(22-20-14)13-3-2-6-23(8-13)18(25)12-4-5-15-16(7-12)27-10-26-15/h4-5,7,9,13H,2-3,6,8,10H2,1H3
InChIKeyTTWWTSSUKANKHH-UHFFFAOYSA-N
XLogP1.84
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3,5-dimethylphenyl)-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757419
(3-chloro-4-fluorophenyl)-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892105
[3-(dimethylamino)phenyl]-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757411
(3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757434
[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 99757330
(2,5-difluorophenyl)-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757333
[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 91892103
1H-indol-2-yl-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99759328
(3,4-difluorophenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908522
2-(4-fluorophenoxy)-1-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91892109
1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 91908519

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 91892116) is 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone is Cc1nc(-c2cn(C3CCCN(C(=O)c4ccc5c(c4)OCO5)C3)nn2)no1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is TTWWTSSUKANKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-11-19-17(21-28-11)14-9-24(22-20-14)13-3-2-6-23(8-13)18(25)12-4-5-15-16(7-12)27-10-26-15/h4-5,7,9,13H,2-3,6,8,10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 382.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91892116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).