6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C22H19ClN2O3S — CID 36542695

IUPAC6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C22H19ClN2O3S/c23-19-11-16(12-20-21(19)28-10-2-9-27-20)22(26)25-17-4-6-18(7-5-17)29-14-15-3-1-8-24-13-15/h1,3-8,11-13H,2,9-10,14H2,(H,25,26)
InChIKeyJEQGWQXWTRRHBZ-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.44
Rot. Bonds5

About 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 36542695) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID36542695
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C22H19ClN2O3S/c23-19-11-16(12-20-21(19)28-10-2-9-27-20)22(26)25-17-4-6-18(7-5-17)29-14-15-3-1-8-24-13-15/h1,3-8,11-13H,2,9-10,14H2,(H,25,26)
InChIKeyJEQGWQXWTRRHBZ-UHFFFAOYSA-N
XLogP5.44
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-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

6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27665951
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17423774
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 112805152
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55684932
N-[2-chloro-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 46669143
9-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]fluorene-2-carboxamide
CID 24620063

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 36542695) is 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(Nc1ccc(SCc2cccnc2)cc1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is JEQGWQXWTRRHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c23-19-11-16(12-20-21(19)28-10-2-9-27-20)22(26)25-17-4-6-18(7-5-17)29-14-15-3-1-8-24-13-15/h1,3-8,11-13H,2,9-10,14H2,(H,25,26).
What are the key properties of 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 36542695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).