N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C21H22N4O2S2 — CID 42963425

IUPACN-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-12-6-5-7-18(13(12)2)23-20-24-25-21(29-20)28-15(4)19(27)22-17-10-8-16(9-11-17)14(3)26/h5-11,15H,1-4H3,(H,22,27)(H,23,24)
InChIKeyJWJJXEQKXKBZPK-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.22
Rot. Bonds7

About N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 42963425) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID42963425
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-12-6-5-7-18(13(12)2)23-20-24-25-21(29-20)28-15(4)19(27)22-17-10-8-16(9-11-17)14(3)26/h5-11,15H,1-4H3,(H,22,27)(H,23,24)
InChIKeyJWJJXEQKXKBZPK-UHFFFAOYSA-N
XLogP5.22
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2611346
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8856865
(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7753997
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate
CID 55499784
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 24519279
N-(4-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51190893
(2S)-N-(4-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 2458536
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 42963425) is N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(=O)c1ccc(NC(=O)C(C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is JWJJXEQKXKBZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-12-6-5-7-18(13(12)2)23-20-24-25-21(29-20)28-15(4)19(27)22-17-10-8-16(9-11-17)14(3)26/h5-11,15H,1-4H3,(H,22,27)(H,23,24).
What are the key properties of N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 426.57 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 42963425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).