(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C21H23N3O2S2 — CID 7891354

IUPAC(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(CC)cc3)s2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-4-15-6-10-17(11-7-15)22-20-23-24-21(28-20)27-14(3)19(25)16-8-12-18(13-9-16)26-5-2/h6-14H,4-5H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyUTGWOPZEUJFAOJ-CQSZACIVSA-N
MW413.57 g/mol
LogP5.61
Rot. Bonds9

About (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7891354) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7891354
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(CC)cc3)s2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-4-15-6-10-17(11-7-15)22-20-23-24-21(28-20)27-14(3)19(25)16-8-12-18(13-9-16)26-5-2/h6-14H,4-5H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyUTGWOPZEUJFAOJ-CQSZACIVSA-N
XLogP5.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863696
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
(2R)-1-(4-ethoxyphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7274817
(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826351
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 18101328
(2S)-1-(4-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863575
(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144
(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754380
(2S)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754379

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 7891354) is (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CCOc1ccc(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(CC)cc3)s2)cc1.
What is the InChIKey of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is UTGWOPZEUJFAOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-4-15-6-10-17(11-7-15)22-20-23-24-21(28-20)27-14(3)19(25)16-8-12-18(13-9-16)26-5-2/h6-14H,4-5H2,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 413.57 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7891354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).