2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C21H24N4OS2 — CID 7891281

IUPAC2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)s2)cc1
InChIInChI=1S/C21H24N4OS2/c1-4-15-5-9-18(10-6-15)23-20-24-25-21(28-20)27-13-19(26)22-17-11-7-16(8-12-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyNLLNLAMVPLVWEL-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.70
Rot. Bonds8

About 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 7891281) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID7891281
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)s2)cc1
InChIInChI=1S/C21H24N4OS2/c1-4-15-5-9-18(10-6-15)23-20-24-25-21(28-20)27-13-19(26)22-17-11-7-16(8-12-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyNLLNLAMVPLVWEL-UHFFFAOYSA-N
XLogP5.70
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 895541
N-(4-propan-2-ylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8909930
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2581879
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 23958785
N-(4-ethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2661362
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891103
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2459268
N-(4-piperidin-1-ylsulfonylphenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23987992
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 628005
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911504
N,N-dimethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911338

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 7891281) is 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)s2)cc1.
What is the InChIKey of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is NLLNLAMVPLVWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-4-15-5-9-18(10-6-15)23-20-24-25-21(28-20)27-13-19(26)22-17-11-7-16(8-12-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 412.58 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 7891281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).