N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H18BrN3O2S3 — CID 2460430

IUPACN-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CSc2nnc(SCC(=O)Nc3ccc(C)cc3Br)s2)cc1
InChIInChI=1S/C19H18BrN3O2S3/c1-12-3-8-16(15(20)9-12)21-17(24)11-27-19-23-22-18(28-19)26-10-13-4-6-14(25-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyAQOTUNFUNVXQOO-UHFFFAOYSA-N
MW496.48 g/mol
LogP5.64
Rot. Bonds8

About N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2460430) has the molecular formula C19H18BrN3O2S3 and a molecular weight of 496.48 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2460430
Molecular FormulaC19H18BrN3O2S3
Molecular Weight496.48 g/mol
Exact Mass494.97
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CSc2nnc(SCC(=O)Nc3ccc(C)cc3Br)s2)cc1
InChIInChI=1S/C19H18BrN3O2S3/c1-12-3-8-16(15(20)9-12)21-17(24)11-27-19-23-22-18(28-19)26-10-13-4-6-14(25-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyAQOTUNFUNVXQOO-UHFFFAOYSA-N
XLogP5.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[(4-methoxyphenyl)methylamino]acetamide
CID 108998576
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7820144
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 4790984
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135606100
N-(2-bromo-4-methylphenyl)-2-(4-methoxyanilino)acetamide
CID 109009113
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761613
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7825176
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7898043
N-cyclopentyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7820236
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 55400861
N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 26774957
N-cycloheptyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7898049

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2460430) is N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(C)cc3Br)s2)cc1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is AQOTUNFUNVXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S3/c1-12-3-8-16(15(20)9-12)21-17(24)11-27-19-23-22-18(28-19)26-10-13-4-6-14(25-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,21,24).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 496.48 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2460430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).