1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide

C19H24ClN5O3 — CID 42357932

IUPAC1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn([C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)nn1
InChIInChI=1S/C19H24ClN5O3/c1-12(2)21-19(26)16-10-25(23-22-16)14-4-3-5-24(9-14)8-13-6-17-18(7-15(13)20)28-11-27-17/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,21,26)/t14-/m0/s1
InChIKeyVQHLUKPOOCWFSY-AWEZNQCLSA-N
MW405.89 g/mol
LogP2.64
Rot. Bonds5

About 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide

1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 42357932) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID42357932
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn([C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)nn1
InChIInChI=1S/C19H24ClN5O3/c1-12(2)21-19(26)16-10-25(23-22-16)14-4-3-5-24(9-14)8-13-6-17-18(7-15(13)20)28-11-27-17/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,21,26)/t14-/m0/s1
InChIKeyVQHLUKPOOCWFSY-AWEZNQCLSA-N
XLogP2.64
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-propan-2-yl-1-[(3S)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343423
N-propan-2-yl-1-[(3R)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343421
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42192175
1-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 45232594
N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 28811962
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 124890750
1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 42472948
1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42238606
1-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 45194554
methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 26352779
1-[(3R)-1-benzylpiperidin-3-yl]-N-cyclopentyltriazole-4-carboxamide
CID 42541563

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide (CID 42357932) is 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide is CC(C)NC(=O)c1cn([C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)nn1.
What is the InChIKey of 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is VQHLUKPOOCWFSY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-12(2)21-19(26)16-10-25(23-22-16)14-4-3-5-24(9-14)8-13-6-17-18(7-15(13)20)28-11-27-17/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,21,26)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide?
1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 42357932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).