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

C18H21N3O6S — CID 7466784

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCOc1ccc(CNC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C18H21N3O6S/c1-12-7-15(21-27-12)20-17(23)10-28-11-18(24)26-9-16(22)19-8-13-3-5-14(25-2)6-4-13/h3-7H,8-11H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyBIWRRYWKELTVLO-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.52
Rot. Bonds10

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

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7466784) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7466784
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCOc1ccc(CNC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C18H21N3O6S/c1-12-7-15(21-27-12)20-17(23)10-28-11-18(24)26-9-16(22)19-8-13-3-5-14(25-2)6-4-13/h3-7H,8-11H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyBIWRRYWKELTVLO-UHFFFAOYSA-N
XLogP1.52
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7799323
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953626
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466774
N-(4-methoxyphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 40589293
N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)pentanediamide
CID 3153701
(2-anilino-2-oxoethyl) 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543447
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466768
(4-methylphenyl)methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466617
naphthalen-1-ylmethyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466625
(2R)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7959640
[2-(2-methylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543421
N-[(4-cyanophenyl)methyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 134043287

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 7466784) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is COc1ccc(CNC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is BIWRRYWKELTVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-12-7-15(21-27-12)20-17(23)10-28-11-18(24)26-9-16(22)19-8-13-3-5-14(25-2)6-4-13/h3-7H,8-11H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 407.45 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7466784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).