ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate

C23H24N4O5S2 — CID 46319710

IUPACethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nnc(CSCC(=O)NCc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C23H24N4O5S2/c1-3-32-23(30)16-6-8-17(9-7-16)25-21(29)22-27-26-20(34-22)14-33-13-19(28)24-12-15-4-10-18(31-2)11-5-15/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyIEPRTXKCBBLQJC-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.53
Rot. Bonds11

About ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate

ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate (PubChem CID 46319710) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
PubChem CID46319710
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC Nameethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nnc(CSCC(=O)NCc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C23H24N4O5S2/c1-3-32-23(30)16-6-8-17(9-7-16)25-21(29)22-27-26-20(34-22)14-33-13-19(28)24-12-15-4-10-18(31-2)11-5-15/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyIEPRTXKCBBLQJC-UHFFFAOYSA-N
XLogP3.53
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319396
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate
CID 36581277
5-[[2-[2-(azepan-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319422
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605
5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319709
N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319519
5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319415
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
5-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319383
N-(4-methoxyphenyl)-5-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867948
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate (CID 46319710) is ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nnc(CSCC(=O)NCc3ccc(OC)cc3)s2)cc1.
What is the InChIKey of ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate?
The InChIKey is IEPRTXKCBBLQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-3-32-23(30)16-6-8-17(9-7-16)25-21(29)22-27-26-20(34-22)14-33-13-19(28)24-12-15-4-10-18(31-2)11-5-15/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate?
ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate has a molecular weight of 500.60 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 46319710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).