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

C22H29N5O4 — CID 26333271

IUPAC1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCC(C)CNC(=O)c1cn(C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C22H29N5O4/c1-15(2)12-23-22(29)18-13-27(25-24-18)17-7-9-26(10-8-17)21(28)6-4-16-3-5-19-20(11-16)31-14-30-19/h3,5,11,13,15,17H,4,6-10,12,14H2,1-2H3,(H,23,29)
InChIKeyPLTJXWAJACCKRN-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.19
Rot. Bonds7

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

1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 26333271) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
PubChem CID26333271
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCC(C)CNC(=O)c1cn(C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C22H29N5O4/c1-15(2)12-23-22(29)18-13-27(25-24-18)17-7-9-26(10-8-17)21(28)6-4-16-3-5-19-20(11-16)31-14-30-19/h3,5,11,13,15,17H,4,6-10,12,14H2,1-2H3,(H,23,29)
InChIKeyPLTJXWAJACCKRN-UHFFFAOYSA-N
XLogP2.19
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.19
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-(2-methylpropyl)triazole-4-carboxamide
CID 25306558
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42192175
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26341086
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26326480
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 70725317
N-(2-methylpropyl)-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide
CID 28809465
1-[4-(furan-2-carbonylamino)cyclohexyl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 42348711
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide (CID 26333271) is 1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide is CC(C)CNC(=O)c1cn(C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)nn1.
What is the InChIKey of 1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The InChIKey is PLTJXWAJACCKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-15(2)12-23-22(29)18-13-27(25-24-18)17-7-9-26(10-8-17)21(28)6-4-16-3-5-19-20(11-16)31-14-30-19/h3,5,11,13,15,17H,4,6-10,12,14H2,1-2H3,(H,23,29).
What are the key properties of 1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 26333271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).