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

C16H20ClN5O3S2 — CID 100624419

IUPAC4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCCN2CCCC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O3S2/c17-13-6-4-12(5-7-13)14(23)19-15-20-21-16(26-15)27(24,25)18-8-3-11-22-9-1-2-10-22/h4-7,18H,1-3,8-11H2,(H,19,20,23)
InChIKeyHWNIILYHUCBQFF-UHFFFAOYSA-N
MW429.96 g/mol
LogP2.21
Rot. Bonds8

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

4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100624419) has the molecular formula C16H20ClN5O3S2 and a molecular weight of 429.96 g/mol. Its IUPAC name is 4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100624419
Molecular FormulaC16H20ClN5O3S2
Molecular Weight429.96 g/mol
Exact Mass429.07
IUPAC Name4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCCN2CCCC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O3S2/c17-13-6-4-12(5-7-13)14(23)19-15-20-21-16(26-15)27(24,25)18-8-3-11-22-9-1-2-10-22/h4-7,18H,1-3,8-11H2,(H,19,20,23)
InChIKeyHWNIILYHUCBQFF-UHFFFAOYSA-N
XLogP2.21
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.21
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

N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 100504727
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-[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-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100510355
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-[3-[(3S)-3-methylpiperidin-1-yl]propylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 125053761
4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100645181

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100624419) is 4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)NCCCN2CCCC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is HWNIILYHUCBQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S2/c17-13-6-4-12(5-7-13)14(23)19-15-20-21-16(26-15)27(24,25)18-8-3-11-22-9-1-2-10-22/h4-7,18H,1-3,8-11H2,(H,19,20,23).
What are the key properties of 4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 429.96 g/mol, XLogP of 2.21, 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-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100624419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).