N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C26H26N4O3S3 — CID 100668394

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H26N4O3S3/c1-18-9-13-23(14-10-18)36(32,33)30(22-12-11-19(2)20(3)15-22)16-24(31)27-25-28-29-26(35-25)34-17-21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3,(H,27,28,31)
InChIKeyYZORIOFIRLOZAE-UHFFFAOYSA-N
MW538.72 g/mol
LogP5.59
Rot. Bonds9

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 100668394) has the molecular formula C26H26N4O3S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID100668394
Molecular FormulaC26H26N4O3S3
Molecular Weight538.72 g/mol
Exact Mass538.12
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H26N4O3S3/c1-18-9-13-23(14-10-18)36(32,33)30(22-12-11-19(2)20(3)15-22)16-24(31)27-25-28-29-26(35-25)34-17-21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3,(H,27,28,31)
InChIKeyYZORIOFIRLOZAE-UHFFFAOYSA-N
XLogP5.59
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 100657229
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100565729
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100757719
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100706275
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-phenylacetamide
CID 51345395
methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100585196
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43880206
N-benzyl-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345394
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 100593034
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2,5-dimethylphenyl)acetamide
CID 51345250
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100722218
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30306205

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 100668394) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is YZORIOFIRLOZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S3/c1-18-9-13-23(14-10-18)36(32,33)30(22-12-11-19(2)20(3)15-22)16-24(31)27-25-28-29-26(35-25)34-17-21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3,(H,27,28,31).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 538.72 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 100668394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).