N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

C20H22N4O5S3 — CID 100560440

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C20H22N4O5S3/c1-28-15-9-10-16(17(11-15)29-2)24(32(3,26)27)12-18(25)21-19-22-23-20(31-19)30-13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,21,22,25)
InChIKeyZQRFSBTXMMWNQU-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.25
Rot. Bonds10

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 100560440) has the molecular formula C20H22N4O5S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID100560440
Molecular FormulaC20H22N4O5S3
Molecular Weight494.62 g/mol
Exact Mass494.08
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C20H22N4O5S3/c1-28-15-9-10-16(17(11-15)29-2)24(32(3,26)27)12-18(25)21-19-22-23-20(31-19)30-13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,21,22,25)
InChIKeyZQRFSBTXMMWNQU-UHFFFAOYSA-N
XLogP3.25
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.25
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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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100722218
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 100593034
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100751769
N-benzyl-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 998776
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869
(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100763442
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 4163720
2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646
methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100544461
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 100668394
2,4-dimethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42448319
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100757719

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 100560440) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is ZQRFSBTXMMWNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S3/c1-28-15-9-10-16(17(11-15)29-2)24(32(3,26)27)12-18(25)21-19-22-23-20(31-19)30-13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,21,22,25).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 494.62 g/mol, XLogP of 3.25, 10 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-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 100560440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).