(2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C19H25N3O5S — CID 9478004

IUPAC(2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C19H25N3O5S/c1-11-8-17(22-27-11)21-19(24)13(3)28-10-18(23)20-12(2)15-9-14(25-4)6-7-16(15)26-5/h6-9,12-13H,10H2,1-5H3,(H,20,23)(H,21,22,24)/t12-,13+/m0/s1
InChIKeyPGWQQMZXQAAJET-QWHCGFSZSA-N
MW407.49 g/mol
LogP2.94
Rot. Bonds9

About (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 9478004) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID9478004
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name(2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C19H25N3O5S/c1-11-8-17(22-27-11)21-19(24)13(3)28-10-18(23)20-12(2)15-9-14(25-4)6-7-16(15)26-5/h6-9,12-13H,10H2,1-5H3,(H,20,23)(H,21,22,24)/t12-,13+/m0/s1
InChIKeyPGWQQMZXQAAJET-QWHCGFSZSA-N
XLogP2.94
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 7959640
2-[2-(methoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
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2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
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1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
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(2R)-2-[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 26873247
(2S)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 27284466
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 9478004) is (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is COc1ccc(OC)c([C@H](C)NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)c1.
What is the InChIKey of (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is PGWQQMZXQAAJET-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-11-8-17(22-27-11)21-19(24)13(3)28-10-18(23)20-12(2)15-9-14(25-4)6-7-16(15)26-5/h6-9,12-13H,10H2,1-5H3,(H,20,23)(H,21,22,24)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 407.49 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 9478004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).