1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide

C20H25N5O4 — CID 25306558

IUPAC1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCC(C)CNC(=O)c1cn(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C20H25N5O4/c1-13(2)10-21-19(26)16-11-25(23-22-16)15-5-7-24(8-6-15)20(27)14-3-4-17-18(9-14)29-12-28-17/h3-4,9,11,13,15H,5-8,10,12H2,1-2H3,(H,21,26)
InChIKeyGXCSEVPYWCZUAE-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.87
Rot. Bonds5

About 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide

1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 25306558) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
PubChem CID25306558
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCC(C)CNC(=O)c1cn(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C20H25N5O4/c1-13(2)10-21-19(26)16-11-25(23-22-16)15-5-7-24(8-6-15)20(27)14-3-4-17-18(9-14)29-12-28-17/h3-4,9,11,13,15H,5-8,10,12H2,1-2H3,(H,21,26)
InChIKeyGXCSEVPYWCZUAE-UHFFFAOYSA-N
XLogP1.87
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42192175
1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26333271
1,3-benzodioxol-5-yl-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]methanone
CID 46982872
1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26341086
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 42881491
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-fluorobenzamide
CID 42840203
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196564
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26326480
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide (CID 25306558) is 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide is CC(C)CNC(=O)c1cn(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nn1.
What is the InChIKey of 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The InChIKey is GXCSEVPYWCZUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-13(2)10-21-19(26)16-11-25(23-22-16)15-5-7-24(8-6-15)20(27)14-3-4-17-18(9-14)29-12-28-17/h3-4,9,11,13,15H,5-8,10,12H2,1-2H3,(H,21,26).
What are the key properties of 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 25306558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).