[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

C18H21N3O5S — CID 7466771

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)c(C)c1
InChIInChI=1S/C18H21N3O5S/c1-11-4-5-14(12(2)6-11)19-16(22)8-25-18(24)10-27-9-17(23)20-15-7-13(3)26-21-15/h4-7H,8-10H2,1-3H3,(H,19,22)(H,20,21,23)
InChIKeyDAMZBGJYNBZDGI-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.45
Rot. Bonds8

About [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7466771) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7466771
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)c(C)c1
InChIInChI=1S/C18H21N3O5S/c1-11-4-5-14(12(2)6-11)19-16(22)8-25-18(24)10-27-9-17(23)20-15-7-13(3)26-21-15/h4-7H,8-10H2,1-3H3,(H,19,22)(H,20,21,23)
InChIKeyDAMZBGJYNBZDGI-UHFFFAOYSA-N
XLogP2.45
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 7466771) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is DAMZBGJYNBZDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-11-4-5-14(12(2)6-11)19-16(22)8-25-18(24)10-27-9-17(23)20-15-7-13(3)26-21-15/h4-7H,8-10H2,1-3H3,(H,19,22)(H,20,21,23).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 391.45 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7466771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).