3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide

C22H23ClN4O3S3 — CID 100752530

IUPAC3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H23ClN4O3S3/c23-18-11-10-17(14-19(18)33(29,30)27-12-6-1-2-7-13-27)20(28)24-21-25-26-22(32-21)31-15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,24,25,28)
InChIKeyDKIZOKKLQSMZOP-UHFFFAOYSA-N
MW523.11 g/mol
LogP5.30
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide

3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide (PubChem CID 100752530) has the molecular formula C22H23ClN4O3S3 and a molecular weight of 523.11 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
PubChem CID100752530
Molecular FormulaC22H23ClN4O3S3
Molecular Weight523.11 g/mol
Exact Mass522.06
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H23ClN4O3S3/c23-18-11-10-17(14-19(18)33(29,30)27-12-6-1-2-7-13-27)20(28)24-21-25-26-22(32-21)31-15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,24,25,28)
InChIKeyDKIZOKKLQSMZOP-UHFFFAOYSA-N
XLogP5.30
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.11
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16549562
4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2991907
4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92546648
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 26210272
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4611534
4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2203626
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16593022
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 17308400
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-(2-benzylphenyl)-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3247627
N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2089918
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide (CID 100752530) is 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide is O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide?
The InChIKey is DKIZOKKLQSMZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S3/c23-18-11-10-17(14-19(18)33(29,30)27-12-6-1-2-7-13-27)20(28)24-21-25-26-22(32-21)31-15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,24,25,28).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide?
3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide has a molecular weight of 523.11 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide is sourced from PubChem (CID 100752530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).