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

C19H27N3O3S2 — CID 55551181

IUPAC2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cc(S(C)(=O)=O)ccc2C)s1
InChIInChI=1S/C19H27N3O3S2/c1-4-5-6-7-8-9-10-17-21-22-19(26-17)20-18(23)16-13-15(27(3,24)25)12-11-14(16)2/h11-13H,4-10H2,1-3H3,(H,20,22,23)
InChIKeyOIVOVQQUWRKEJP-UHFFFAOYSA-N
MW409.58 g/mol
LogP4.41
Rot. Bonds10

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

2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 55551181) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID55551181
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cc(S(C)(=O)=O)ccc2C)s1
InChIInChI=1S/C19H27N3O3S2/c1-4-5-6-7-8-9-10-17-21-22-19(26-17)20-18(23)16-13-15(27(3,24)25)12-11-14(16)2/h11-13H,4-10H2,1-3H3,(H,20,22,23)
InChIKeyOIVOVQQUWRKEJP-UHFFFAOYSA-N
XLogP4.41
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 26197121
5-(tert-butylsulfamoyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 26881359
N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
CID 3099838
4-(methanesulfonamido)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46550915
3-methyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 26209843
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
4-(difluoromethylsulfonyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839573
3-(butylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17226832
4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551104
2,4,5-trimethoxy-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8933648
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylfuran-3-carboxamide
CID 31039084
4-ethyl-5-methyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-3-carboxamide
CID 166349724

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (CID 55551181) is 2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is CCCCCCCCc1nnc(NC(=O)c2cc(S(C)(=O)=O)ccc2C)s1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is OIVOVQQUWRKEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-4-5-6-7-8-9-10-17-21-22-19(26-17)20-18(23)16-13-15(27(3,24)25)12-11-14(16)2/h11-13H,4-10H2,1-3H3,(H,20,22,23).
What are the key properties of 2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 409.58 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 55551181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).