N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

C15H17FN4O4S3 — CID 4284997

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C15H17FN4O4S3/c1-2-25-15-19-18-14(26-15)17-13(21)10-3-4-11(16)12(9-10)27(22,23)20-5-7-24-8-6-20/h3-4,9H,2,5-8H2,1H3,(H,17,18,21)
InChIKeyGSWPPKCTRZLZOJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.06
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 4284997) has the molecular formula C15H17FN4O4S3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
PubChem CID4284997
Molecular FormulaC15H17FN4O4S3
Molecular Weight432.52 g/mol
Exact Mass432.04
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C15H17FN4O4S3/c1-2-25-15-19-18-14(26-15)17-13(21)10-3-4-11(16)12(9-10)27(22,23)20-5-7-24-8-6-20/h3-4,9H,2,5-8H2,1H3,(H,17,18,21)
InChIKeyGSWPPKCTRZLZOJ-UHFFFAOYSA-N
XLogP2.06
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (CID 4284997) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is CCSc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is GSWPPKCTRZLZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4S3/c1-2-25-15-19-18-14(26-15)17-13(21)10-3-4-11(16)12(9-10)27(22,23)20-5-7-24-8-6-20/h3-4,9H,2,5-8H2,1H3,(H,17,18,21).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 432.52 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4284997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).