(2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C17H21N3O5S — CID 7698076

IUPAC(2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)c(OC)c1
InChIInChI=1S/C17H21N3O5S/c1-10-7-15(20-25-10)19-17(22)11(2)26-9-16(21)18-13-6-5-12(23-3)8-14(13)24-4/h5-8,11H,9H2,1-4H3,(H,18,21)(H,19,20,22)/t11-/m0/s1
InChIKeyPRTWVBMPNJTTNC-NSHDSACASA-N
MW379.44 g/mol
LogP2.70
Rot. Bonds8

About (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 7698076) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID7698076
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name(2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)c(OC)c1
InChIInChI=1S/C17H21N3O5S/c1-10-7-15(20-25-10)19-17(22)11(2)26-9-16(21)18-13-6-5-12(23-3)8-14(13)24-4/h5-8,11H,9H2,1-4H3,(H,18,21)(H,19,20,22)/t11-/m0/s1
InChIKeyPRTWVBMPNJTTNC-NSHDSACASA-N
XLogP2.70
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9478004
N-(2,4-dimethoxyphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 863139
(2R)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7959640
(2R)-2-[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 26873247
2-[2-(methoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51074464
methyl 4-methyl-3-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate
CID 7920456
2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55904445
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
(2R)-2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8502344
2-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]-N-propan-2-ylbenzamide
CID 55672687
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7952600
2-[2-[2-(ethylaminomethyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119440797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 7698076) is (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is COc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)c(OC)c1.
What is the InChIKey of (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is PRTWVBMPNJTTNC-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-10-7-15(20-25-10)19-17(22)11(2)26-9-16(21)18-13-6-5-12(23-3)8-14(13)24-4/h5-8,11H,9H2,1-4H3,(H,18,21)(H,19,20,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 379.44 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 7698076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).