2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide

C22H27N3O2S — CID 55585692

IUPAC2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
SMILESO=C(NCc1ccc(N2CCCC2)nc1)c1ccccc1SCC1CCCO1
InChIInChI=1S/C22H27N3O2S/c26-22(19-7-1-2-8-20(19)28-16-18-6-5-13-27-18)24-15-17-9-10-21(23-14-17)25-11-3-4-12-25/h1-2,7-10,14,18H,3-6,11-13,15-16H2,(H,24,26)
InChIKeyBTETUTFKDFKDHF-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.88
Rot. Bonds7

About 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide

2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide (PubChem CID 55585692) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
PubChem CID55585692
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
SMILESO=C(NCc1ccc(N2CCCC2)nc1)c1ccccc1SCC1CCCO1
InChIInChI=1S/C22H27N3O2S/c26-22(19-7-1-2-8-20(19)28-16-18-6-5-13-27-18)24-15-17-9-10-21(23-14-17)25-11-3-4-12-25/h1-2,7-10,14,18H,3-6,11-13,15-16H2,(H,24,26)
InChIKeyBTETUTFKDFKDHF-UHFFFAOYSA-N
XLogP3.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide 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-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 56555213
2-[(2S)-oxolan-2-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 94025809
N-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9400725
4-(oxolan-2-ylmethoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585097
N-[(4-fluoro-3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 24584032
N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55724333
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55965135
2-(oxolan-2-ylmethylsulfanyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 86968915
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55715342
N-(4-morpholin-4-ylbutyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55742331
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)benzamide
CID 53149086

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide (CID 55585692) is 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide is O=C(NCc1ccc(N2CCCC2)nc1)c1ccccc1SCC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
The InChIKey is BTETUTFKDFKDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c26-22(19-7-1-2-8-20(19)28-16-18-6-5-13-27-18)24-15-17-9-10-21(23-14-17)25-11-3-4-12-25/h1-2,7-10,14,18H,3-6,11-13,15-16H2,(H,24,26).
What are the key properties of 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide has a molecular weight of 397.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 55585692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).