2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

C21H24N4O2S2 — CID 2345573

IUPAC2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCCOc1ccc(Nc2nnc(SCC(=O)N(c3ccccc3)C(C)C)s2)cc1
InChIInChI=1S/C21H24N4O2S2/c1-4-27-18-12-10-16(11-13-18)22-20-23-24-21(29-20)28-14-19(26)25(15(2)3)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,22,23)
InChIKeyZZMQXSAEKBJVNV-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.21
Rot. Bonds9

About 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 2345573) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID2345573
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCCOc1ccc(Nc2nnc(SCC(=O)N(c3ccccc3)C(C)C)s2)cc1
InChIInChI=1S/C21H24N4O2S2/c1-4-27-18-12-10-16(11-13-18)22-20-23-24-21(29-20)28-14-19(26)25(15(2)3)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,22,23)
InChIKeyZZMQXSAEKBJVNV-UHFFFAOYSA-N
XLogP5.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7891270
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 55309277
N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23855952
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-bis[(2R)-butan-2-yl]acetamide
CID 8848834
5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 68835551
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4805146
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3944918
N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55997802
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 9362803
N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 23958785
N-benzyl-N-ethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23932987

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 2345573) is 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is CCOc1ccc(Nc2nnc(SCC(=O)N(c3ccccc3)C(C)C)s2)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is ZZMQXSAEKBJVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-4-27-18-12-10-16(11-13-18)22-20-23-24-21(29-20)28-14-19(26)25(15(2)3)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,22,23).
What are the key properties of 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 428.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 2345573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).