N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide

C16H20N4O4S2 — CID 22517550

IUPACN-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIInChI=1S/C16H20N4O4S2/c1-11(2)12-3-5-13(6-4-12)14(21)17-15-18-19-16(25-15)26(22,23)20-7-9-24-10-8-20/h3-6,11H,7-10H2,1-2H3,(H,17,18,21)
InChIKeyLFYCHXRTPNQATI-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.93
Rot. Bonds5

About N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide

N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide (PubChem CID 22517550) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
PubChem CID22517550
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC NameN-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIInChI=1S/C16H20N4O4S2/c1-11(2)12-3-5-13(6-4-12)14(21)17-15-18-19-16(25-15)26(22,23)20-7-9-24-10-8-20/h3-6,11H,7-10H2,1-2H3,(H,17,18,21)
InChIKeyLFYCHXRTPNQATI-UHFFFAOYSA-N
XLogP1.93
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.93
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

4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
CID 11588141
N-[5-(2,6-dimethylmorpholin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3655447
4-morpholin-4-ylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 4588141
4-Fluoro-N-[5-(piperidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017549
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017550
3-methyl-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 16017559
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-3-methylbenzamide
CID 16017568
3-fluoro-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 16017583
4-Fluoro-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017585
4-Methyl-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017587
3-Methyl-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017593
2-Fluoro-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017595

Frequently Asked Questions

What is the IUPAC name of N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide?
The IUPAC name of N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide (CID 22517550) is N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide?
The canonical SMILES for N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1.
What is the InChIKey of N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide?
The InChIKey is LFYCHXRTPNQATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-11(2)12-3-5-13(6-4-12)14(21)17-15-18-19-16(25-15)26(22,23)20-7-9-24-10-8-20/h3-6,11H,7-10H2,1-2H3,(H,17,18,21).
What are the key properties of N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide?
N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide is sourced from PubChem (CID 22517550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).