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

C22H26N4O2S2 — CID 46676935

IUPAC2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C22H26N4O2S2/c1-14-6-5-7-19(15(14)2)24-21-25-26-22(30-21)29-16(3)20(27)23-13-12-17-8-10-18(28-4)11-9-17/h5-11,16H,12-13H2,1-4H3,(H,23,27)(H,24,25)
InChIKeySUMUGOAZELRFRL-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.75
Rot. Bonds9

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

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 46676935) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID46676935
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C22H26N4O2S2/c1-14-6-5-7-19(15(14)2)24-21-25-26-22(30-21)29-16(3)20(27)23-13-12-17-8-10-18(28-4)11-9-17/h5-11,16H,12-13H2,1-4H3,(H,23,27)(H,24,25)
InChIKeySUMUGOAZELRFRL-UHFFFAOYSA-N
XLogP4.75
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide with MolForge

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Related Compounds

methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate
CID 55499784
(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 8857369
N-(2,3-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16578352
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8939856
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9310385
(2S)-N-benzyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7376623
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8674207
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863608
N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42963425
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24519336
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221273

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 46676935) is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C(C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1.
What is the InChIKey of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is SUMUGOAZELRFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-14-6-5-7-19(15(14)2)24-21-25-26-22(30-21)29-16(3)20(27)23-13-12-17-8-10-18(28-4)11-9-17/h5-11,16H,12-13H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 442.61 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 46676935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).