3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

C19H27N3O2S2 — CID 46551033

IUPAC3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cccc(CS(C)=O)c2)s1
InChIInChI=1S/C19H27N3O2S2/c1-3-4-5-6-7-8-12-17-21-22-19(25-17)20-18(23)16-11-9-10-15(13-16)14-26(2)24/h9-11,13H,3-8,12,14H2,1-2H3,(H,20,22,23)
InChIKeyJZFGSCMZEFGQJY-UHFFFAOYSA-N
MW393.58 g/mol
LogP4.57
Rot. Bonds11

About 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 46551033) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID46551033
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cccc(CS(C)=O)c2)s1
InChIInChI=1S/C19H27N3O2S2/c1-3-4-5-6-7-8-12-17-21-22-19(25-17)20-18(23)16-11-9-10-15(13-16)14-26(2)24/h9-11,13H,3-8,12,14H2,1-2H3,(H,20,22,23)
InChIKeyJZFGSCMZEFGQJY-UHFFFAOYSA-N
XLogP4.57
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butane;3-fluoro-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 169248406
3-amino-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 119679154
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
3-(diethylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839583
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 26197121
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide
CID 108801746
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide
CID 26209796
3-(butylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17226832
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3H-benzimidazole-5-carboxamide
CID 17421339
9-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)fluorene-2-carboxamide
CID 24617419
4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (CID 46551033) is 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is CCCCCCCCc1nnc(NC(=O)c2cccc(CS(C)=O)c2)s1.
What is the InChIKey of 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is JZFGSCMZEFGQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-3-4-5-6-7-8-12-17-21-22-19(25-17)20-18(23)16-11-9-10-15(13-16)14-26(2)24/h9-11,13H,3-8,12,14H2,1-2H3,(H,20,22,23).
What are the key properties of 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 393.58 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 46551033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).