3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C18H24N4O3S3 — CID 100539032

IUPAC3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1
InChIInChI=1S/C18H24N4O3S3/c1-3-11-26-18-21-20-17(27-18)19-16(23)14-5-4-6-15(12-14)28(24,25)22-9-7-13(2)8-10-22/h4-6,12-13H,3,7-11H2,1-2H3,(H,19,20,23)
InChIKeyFZIGFHHPBVHNDP-UHFFFAOYSA-N
MW440.62 g/mol
LogP3.71
Rot. Bonds7

About 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100539032) has the molecular formula C18H24N4O3S3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100539032
Molecular FormulaC18H24N4O3S3
Molecular Weight440.62 g/mol
Exact Mass440.10
IUPAC Name3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1
InChIInChI=1S/C18H24N4O3S3/c1-3-11-26-18-21-20-17(27-18)19-16(23)14-5-4-6-15(12-14)28(24,25)22-9-7-13(2)8-10-22/h4-6,12-13H,3,7-11H2,1-2H3,(H,19,20,23)
InChIKeyFZIGFHHPBVHNDP-UHFFFAOYSA-N
XLogP3.71
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 53.71
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

3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100725108
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 23821912
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2130717
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829271
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 5024814
3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19228467
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 35865489
3-(4-methylpiperidin-1-yl)sulfonyl-N-pyridin-2-ylbenzamide
CID 1326475
3-[cyclohexyl(methyl)sulfamoyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2641462
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100539032) is 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is FZIGFHHPBVHNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S3/c1-3-11-26-18-21-20-17(27-18)19-16(23)14-5-4-6-15(12-14)28(24,25)22-9-7-13(2)8-10-22/h4-6,12-13H,3,7-11H2,1-2H3,(H,19,20,23).
What are the key properties of 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 440.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100539032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).