N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide

C22H24N4O5S3 — CID 4314210

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H24N4O5S3/c1-30-18-8-7-17(13-19(18)34(28,29)26-9-11-31-12-10-26)14-20(27)23-21-24-25-22(33-21)32-15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,23,24,27)
InChIKeyRCZUGEBVBMWWLZ-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.04
Rot. Bonds9

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 4314210) has the molecular formula C22H24N4O5S3 and a molecular weight of 520.66 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID4314210
Molecular FormulaC22H24N4O5S3
Molecular Weight520.66 g/mol
Exact Mass520.09
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H24N4O5S3/c1-30-18-8-7-17(13-19(18)34(28,29)26-9-11-31-12-10-26)14-20(27)23-21-24-25-22(33-21)32-15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,23,24,27)
InChIKeyRCZUGEBVBMWWLZ-UHFFFAOYSA-N
XLogP3.04
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.04
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 4314210) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is RCZUGEBVBMWWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S3/c1-30-18-8-7-17(13-19(18)34(28,29)26-9-11-31-12-10-26)14-20(27)23-21-24-25-22(33-21)32-15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,23,24,27).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 520.66 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4314210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).