4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C17H19ClN4O3S3 — CID 2991907

IUPAC4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1
InChIInChI=1S/C17H19ClN4O3S3/c1-2-10-26-17-21-20-16(27-17)19-15(23)12-6-7-13(18)14(11-12)28(24,25)22-8-4-3-5-9-22/h2,6-7,11H,1,3-5,8-10H2,(H,19,20,23)
InChIKeyLKAMLPVRMBVFDK-UHFFFAOYSA-N
MW459.02 g/mol
LogP3.90
Rot. Bonds7

About 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2991907) has the molecular formula C17H19ClN4O3S3 and a molecular weight of 459.02 g/mol. Its IUPAC name is 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2991907
Molecular FormulaC17H19ClN4O3S3
Molecular Weight459.02 g/mol
Exact Mass458.03
IUPAC Name4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1
InChIInChI=1S/C17H19ClN4O3S3/c1-2-10-26-17-21-20-16(27-17)19-15(23)12-6-7-13(18)14(11-12)28(24,25)22-8-4-3-5-9-22/h2,6-7,11H,1,3-5,8-10H2,(H,19,20,23)
InChIKeyLKAMLPVRMBVFDK-UHFFFAOYSA-N
XLogP3.90
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 100752530
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 26210272
4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100527080
4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2203626
4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92546648
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16549562
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 5009246
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 17308400
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2174228
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100693594

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 2991907) is 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1.
What is the InChIKey of 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LKAMLPVRMBVFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S3/c1-2-10-26-17-21-20-16(27-17)19-15(23)12-6-7-13(18)14(11-12)28(24,25)22-8-4-3-5-9-22/h2,6-7,11H,1,3-5,8-10H2,(H,19,20,23).
What are the key properties of 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 459.02 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2991907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).