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

C16H20N4O5S3 — CID 3682175

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C16H20N4O5S3/c1-3-26-16-19-18-15(27-16)17-14(21)11-4-5-12(24-2)13(10-11)28(22,23)20-6-8-25-9-7-20/h4-5,10H,3,6-9H2,1-2H3,(H,17,18,21)
InChIKeyZQEMHNUFUCPPPI-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.93
Rot. Bonds7

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 3682175) has the molecular formula C16H20N4O5S3 and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
PubChem CID3682175
Molecular FormulaC16H20N4O5S3
Molecular Weight444.56 g/mol
Exact Mass444.06
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C16H20N4O5S3/c1-3-26-16-19-18-15(27-16)17-14(21)11-4-5-12(24-2)13(10-11)28(22,23)20-6-8-25-9-7-20/h4-5,10H,3,6-9H2,1-2H3,(H,17,18,21)
InChIKeyZQEMHNUFUCPPPI-UHFFFAOYSA-N
XLogP1.93
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxy-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide (CID 3682175) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide is CCSc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is ZQEMHNUFUCPPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S3/c1-3-26-16-19-18-15(27-16)17-14(21)11-4-5-12(24-2)13(10-11)28(22,23)20-6-8-25-9-7-20/h4-5,10H,3,6-9H2,1-2H3,(H,17,18,21).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 444.56 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 3682175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).