2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

C19H19N3O2S3 — CID 1417181

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C19H19N3O2S3/c1-13-8-9-16(24-2)15(10-13)20-17(23)12-26-19-22-21-18(27-19)25-11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyLFKGCVISUOUADM-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.88
Rot. Bonds8

About 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 1417181) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID1417181
Molecular FormulaC19H19N3O2S3
Molecular Weight417.58 g/mol
Exact Mass417.06
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C19H19N3O2S3/c1-13-8-9-16(24-2)15(10-13)20-17(23)12-26-19-22-21-18(27-19)25-11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyLFKGCVISUOUADM-UHFFFAOYSA-N
XLogP4.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 1417181) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CSc1nnc(SCc2ccccc2)s1.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is LFKGCVISUOUADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-13-8-9-16(24-2)15(10-13)20-17(23)12-26-19-22-21-18(27-19)25-11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 417.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 1417181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).