methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate

C22H24N4O3S2 — CID 55499784

IUPACmethyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-13-6-5-7-18(14(13)2)24-21-25-26-22(31-21)30-15(3)19(27)23-12-16-8-10-17(11-9-16)20(28)29-4/h5-11,15H,12H2,1-4H3,(H,23,27)(H,24,25)
InChIKeySYEJKLRZEYGPDQ-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.48
Rot. Bonds8

About methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate

methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate (PubChem CID 55499784) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate
PubChem CID55499784
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Namemethyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-13-6-5-7-18(14(13)2)24-21-25-26-22(31-21)30-15(3)19(27)23-12-16-8-10-17(11-9-16)20(28)29-4/h5-11,15H,12H2,1-4H3,(H,23,27)(H,24,25)
InChIKeySYEJKLRZEYGPDQ-UHFFFAOYSA-N
XLogP4.48
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate with MolForge

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Related Compounds

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46676935
(2S)-N-benzyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7376623
(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 8857369
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)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 25336737
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972507
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972497
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8674207
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate
CID 51314488
(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8856865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate (CID 55499784) is methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1.
What is the InChIKey of methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate?
The InChIKey is SYEJKLRZEYGPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-13-6-5-7-18(14(13)2)24-21-25-26-22(31-21)30-15(3)19(27)23-12-16-8-10-17(11-9-16)20(28)29-4/h5-11,15H,12H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate?
methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate has a molecular weight of 456.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate is sourced from PubChem (CID 55499784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).