4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H24ClN5O3S2 — CID 133186811

IUPAC4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C18H24ClN5O3S2/c1-13-4-2-10-24(12-13)11-3-9-20-29(26,27)18-23-22-17(28-18)21-16(25)14-5-7-15(19)8-6-14/h5-8,13,20H,2-4,9-12H2,1H3,(H,21,22,25)
InChIKeyXGQXMNUPZZGALN-UHFFFAOYSA-N
MW458.01 g/mol
LogP2.84
Rot. Bonds8

About 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133186811) has the molecular formula C18H24ClN5O3S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133186811
Molecular FormulaC18H24ClN5O3S2
Molecular Weight458.01 g/mol
Exact Mass457.10
IUPAC Name4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C18H24ClN5O3S2/c1-13-4-2-10-24(12-13)11-3-9-20-29(26,27)18-23-22-17(28-18)21-16(25)14-5-7-15(19)8-6-14/h5-8,13,20H,2-4,9-12H2,1H3,(H,21,22,25)
InChIKeyXGQXMNUPZZGALN-UHFFFAOYSA-N
XLogP2.84
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100624419
N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 100504727
N-[5-[3-[(3S)-3-methylpiperidin-1-yl]propylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 125053761
4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100715371
4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100599159
2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100748234
4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100698955
2,5-dichloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 95397422
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100520564
4-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061336

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133186811) is 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CC1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)C1.
What is the InChIKey of 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is XGQXMNUPZZGALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O3S2/c1-13-4-2-10-24(12-13)11-3-9-20-29(26,27)18-23-22-17(28-18)21-16(25)14-5-7-15(19)8-6-14/h5-8,13,20H,2-4,9-12H2,1H3,(H,21,22,25).
What are the key properties of 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 458.01 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133186811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).