[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate

C21H23N3O5S3 — CID 55320535

IUPAC[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)CCNS(=O)(=O)c3cccs3)cs2)c1
InChIInChI=1S/C21H23N3O5S3/c1-14-5-6-15(2)17(10-14)24-18(25)11-19-23-16(13-31-19)12-29-20(26)7-8-22-32(27,28)21-4-3-9-30-21/h3-6,9-10,13,22H,7-8,11-12H2,1-2H3,(H,24,25)
InChIKeyIVBPGUKHEGXFNA-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.41
Rot. Bonds10

About [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 55320535) has the molecular formula C21H23N3O5S3 and a molecular weight of 493.63 g/mol. Its IUPAC name is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID55320535
Molecular FormulaC21H23N3O5S3
Molecular Weight493.63 g/mol
Exact Mass493.08
IUPAC Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)CCNS(=O)(=O)c3cccs3)cs2)c1
InChIInChI=1S/C21H23N3O5S3/c1-14-5-6-15(2)17(10-14)24-18(25)11-19-23-16(13-31-19)12-29-20(26)7-8-22-32(27,28)21-4-3-9-30-21/h3-6,9-10,13,22H,7-8,11-12H2,1-2H3,(H,24,25)
InChIKeyIVBPGUKHEGXFNA-UHFFFAOYSA-N
XLogP3.41
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 55423443
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 31276009
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423439
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 2650639
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 167873534
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
CID 2650572
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate
CID 55373574
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate
CID 55703829
2-(3-methylphenoxy)ethyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320518
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 55506981
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
CID 25163377

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate (CID 55320535) is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate is Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)CCNS(=O)(=O)c3cccs3)cs2)c1.
What is the InChIKey of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is IVBPGUKHEGXFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S3/c1-14-5-6-15(2)17(10-14)24-18(25)11-19-23-16(13-31-19)12-29-20(26)7-8-22-32(27,28)21-4-3-9-30-21/h3-6,9-10,13,22H,7-8,11-12H2,1-2H3,(H,24,25).
What are the key properties of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate?
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 493.63 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 55320535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).