N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C18H22N4O5S3 — CID 3313597

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)C=Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C18H22N4O5S3/c1-3-28-18-21-20-17(29-18)19-16(23)7-5-13-4-6-14(26-2)15(12-13)30(24,25)22-8-10-27-11-9-22/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,23)
InChIKeyXTKBDSQAHLURSL-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.33
Rot. Bonds8

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 3313597) has the molecular formula C18H22N4O5S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID3313597
Molecular FormulaC18H22N4O5S3
Molecular Weight470.60 g/mol
Exact Mass470.08
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)C=Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C18H22N4O5S3/c1-3-28-18-21-20-17(29-18)19-16(23)7-5-13-4-6-14(26-2)15(12-13)30(24,25)22-8-10-27-11-9-22/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,23)
InChIKeyXTKBDSQAHLURSL-UHFFFAOYSA-N
XLogP2.33
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 3313597) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is CCSc1nnc(NC(=O)C=Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is XTKBDSQAHLURSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S3/c1-3-28-18-21-20-17(29-18)19-16(23)7-5-13-4-6-14(26-2)15(12-13)30(24,25)22-8-10-27-11-9-22/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,23).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 470.60 g/mol, XLogP of 2.33, 8 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)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 3313597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).