N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H22N4OS2 — CID 7891103

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)s2)cc1
InChIInChI=1S/C21H22N4OS2/c1-2-14-6-9-17(10-7-14)23-20-24-25-21(28-20)27-13-19(26)22-18-11-8-15-4-3-5-16(15)12-18/h6-12H,2-5,13H2,1H3,(H,22,26)(H,23,24)
InChIKeyCRIRWIZGUMAGPF-UHFFFAOYSA-N
MW410.57 g/mol
LogP5.06
Rot. Bonds7

About N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7891103) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7891103
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)s2)cc1
InChIInChI=1S/C21H22N4OS2/c1-2-14-6-9-17(10-7-14)23-20-24-25-21(28-20)27-13-19(26)22-18-11-8-15-4-3-5-16(15)12-18/h6-12H,2-5,13H2,1H3,(H,22,26)(H,23,24)
InChIKeyCRIRWIZGUMAGPF-UHFFFAOYSA-N
XLogP5.06
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4811729
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 895541
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2459268
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9292453
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9292454
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2581879
N-(3-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9221320
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7537966
N-(4-ethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2661362

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7891103) is N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCc1ccc(Nc2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)s2)cc1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is CRIRWIZGUMAGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-2-14-6-9-17(10-7-14)23-20-24-25-21(28-20)27-13-19(26)22-18-11-8-15-4-3-5-16(15)12-18/h6-12H,2-5,13H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 410.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7891103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).