5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide

C22H19ClN2OS — CID 171794481

IUPAC5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cncc(SCc2ccccc2)c1
InChIInChI=1S/C22H19ClN2OS/c23-18-7-8-20-16(10-18)6-9-21(20)25-22(26)17-11-19(13-24-12-17)27-14-15-4-2-1-3-5-15/h1-5,7-8,10-13,21H,6,9,14H2,(H,25,26)/t21-/m1/s1
InChIKeyDYWGJAQQLHWRBW-OAQYLSRUSA-N
MW394.93 g/mol
LogP5.44
Rot. Bonds5

About 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide

5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide (PubChem CID 171794481) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
PubChem CID171794481
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cncc(SCc2ccccc2)c1
InChIInChI=1S/C22H19ClN2OS/c23-18-7-8-20-16(10-18)6-9-21(20)25-22(26)17-11-19(13-24-12-17)27-14-15-4-2-1-3-5-15/h1-5,7-8,10-13,21H,6,9,14H2,(H,25,26)/t21-/m1/s1
InChIKeyDYWGJAQQLHWRBW-OAQYLSRUSA-N
XLogP5.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide (CID 171794481) is 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide is O=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cncc(SCc2ccccc2)c1.
What is the InChIKey of 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
The InChIKey is DYWGJAQQLHWRBW-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c23-18-7-8-20-16(10-18)6-9-21(20)25-22(26)17-11-19(13-24-12-17)27-14-15-4-2-1-3-5-15/h1-5,7-8,10-13,21H,6,9,14H2,(H,25,26)/t21-/m1/s1.
What are the key properties of 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide has a molecular weight of 394.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171794481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).