3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C16H18N4O4S3 — CID 2130721

IUPAC3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C16H18N4O4S3/c1-2-10-25-16-19-18-15(26-16)17-14(21)12-4-3-5-13(11-12)27(22,23)20-6-8-24-9-7-20/h2-5,11H,1,6-10H2,(H,17,18,21)
InChIKeyLZJFJMWUEXKEGX-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.09
Rot. Bonds7

About 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2130721) has the molecular formula C16H18N4O4S3 and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2130721
Molecular FormulaC16H18N4O4S3
Molecular Weight426.55 g/mol
Exact Mass426.05
IUPAC Name3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C16H18N4O4S3/c1-2-10-25-16-19-18-15(26-16)17-14(21)12-4-3-5-13(11-12)27(22,23)20-6-8-24-9-7-20/h2-5,11H,1,6-10H2,(H,17,18,21)
InChIKeyLZJFJMWUEXKEGX-UHFFFAOYSA-N
XLogP2.09
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 2130721) is 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1.
What is the InChIKey of 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LZJFJMWUEXKEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S3/c1-2-10-25-16-19-18-15(26-16)17-14(21)12-4-3-5-13(11-12)27(22,23)20-6-8-24-9-7-20/h2-5,11H,1,6-10H2,(H,17,18,21).
What are the key properties of 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 426.55 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2130721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).