N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

C18H24ClN5O3S2 — CID 100504727

IUPACN-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCCN2CCCCCC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5O3S2/c19-15-8-6-14(7-9-15)16(25)21-17-22-23-18(28-17)29(26,27)20-10-5-13-24-11-3-1-2-4-12-24/h6-9,20H,1-5,10-13H2,(H,21,22,25)
InChIKeyCWWKMNSPUNMJHF-UHFFFAOYSA-N
MW458.01 g/mol
LogP2.99
Rot. Bonds8

About N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (PubChem CID 100504727) has the molecular formula C18H24ClN5O3S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
PubChem CID100504727
Molecular FormulaC18H24ClN5O3S2
Molecular Weight458.01 g/mol
Exact Mass457.10
IUPAC NameN-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCCN2CCCCCC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5O3S2/c19-15-8-6-14(7-9-15)16(25)21-17-22-23-18(28-17)29(26,27)20-10-5-13-24-11-3-1-2-4-12-24/h6-9,20H,1-5,10-13H2,(H,21,22,25)
InChIKeyCWWKMNSPUNMJHF-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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
4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186811
2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100748234
4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100599159
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100510355
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-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100715371
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
N-[5-[3-[(3S)-3-methylpiperidin-1-yl]propylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 125053761

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (CID 100504727) is N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is O=C(Nc1nnc(S(=O)(=O)NCCCN2CCCCCC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The InChIKey is CWWKMNSPUNMJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O3S2/c19-15-8-6-14(7-9-15)16(25)21-17-22-23-18(28-17)29(26,27)20-10-5-13-24-11-3-1-2-4-12-24/h6-9,20H,1-5,10-13H2,(H,21,22,25).
What are the key properties of N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide has a molecular weight of 458.01 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 100504727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).