2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

C19H20N4O2S2 — CID 2617504

IUPAC2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)s2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-13(14-6-4-3-5-7-14)20-17(24)12-26-19-23-22-18(27-19)21-15-8-10-16(25-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyBZPZHEMONHXQCP-ZDUSSCGKSA-N
MW400.53 g/mol
LogP4.26
Rot. Bonds8

About 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 2617504) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID2617504
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)s2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-13(14-6-4-3-5-7-14)20-17(24)12-26-19-23-22-18(27-19)21-15-8-10-16(25-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyBZPZHEMONHXQCP-ZDUSSCGKSA-N
XLogP4.26
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16518911
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2659146
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7378209
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2585897
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589079
N-(4-iodophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2468241
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8674447
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46668654
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 98288312
methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8848874
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 2646531

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 2617504) is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is COc1ccc(Nc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is BZPZHEMONHXQCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-13(14-6-4-3-5-7-14)20-17(24)12-26-19-23-22-18(27-19)21-15-8-10-16(25-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 2617504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).