N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

C27H29N3O5S — CID 24732579

IUPACN-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N(Cc2cccnc2)C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H29N3O5S/c1-36(32,33)26-7-3-2-6-22(26)18-29-13-10-23(11-14-29)30(17-20-5-4-12-28-16-20)27(31)21-8-9-24-25(15-21)35-19-34-24/h2-9,12,15-16,23H,10-11,13-14,17-19H2,1H3
InChIKeyXRHCRZVEBVIDRT-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.52
Rot. Bonds7

About N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 24732579) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID24732579
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC NameN-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N(Cc2cccnc2)C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H29N3O5S/c1-36(32,33)26-7-3-2-6-22(26)18-29-13-10-23(11-14-29)30(17-20-5-4-12-28-16-20)27(31)21-8-9-24-25(15-21)35-19-34-24/h2-9,12,15-16,23H,10-11,13-14,17-19H2,1H3
InChIKeyXRHCRZVEBVIDRT-UHFFFAOYSA-N
XLogP3.52
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-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-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 24732581
N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24731200
N-(cyclopropylmethyl)-N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 24732550
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
N-(pyridin-3-ylmethyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 24732544
N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110360634
N-(2-methoxyethyl)-4-methylsulfonyl-N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]benzamide
CID 24732571
1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470213
N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
CID 11238520
N-cyclopropyl-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 110753074
N-cyclopropyl-N-(pyridin-3-ylmethyl)-4-(trifluoromethylsulfonyl)benzamide
CID 37028672
4-amino-N-cyclopropyl-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 62680434

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 24732579) is N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is CS(=O)(=O)c1ccccc1CN1CCC(N(Cc2cccnc2)C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is XRHCRZVEBVIDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-36(32,33)26-7-3-2-6-22(26)18-29-13-10-23(11-14-29)30(17-20-5-4-12-28-16-20)27(31)21-8-9-24-25(15-21)35-19-34-24/h2-9,12,15-16,23H,10-11,13-14,17-19H2,1H3.
What are the key properties of N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24732579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).