2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide

C16H21N3O4S — CID 3592246

IUPAC2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2coc(C(N)CCSC)n2)cc1OC
InChIInChI=1S/C16H21N3O4S/c1-21-13-5-4-10(8-14(13)22-2)18-15(20)12-9-23-16(19-12)11(17)6-7-24-3/h4-5,8-9,11H,6-7,17H2,1-3H3,(H,18,20)
InChIKeyMAYINROWNGPGNW-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.70
Rot. Bonds8

About 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide

2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 3592246) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
PubChem CID3592246
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2coc(C(N)CCSC)n2)cc1OC
InChIInChI=1S/C16H21N3O4S/c1-21-13-5-4-10(8-14(13)22-2)18-15(20)12-9-23-16(19-12)11(17)6-7-24-3/h4-5,8-9,11H,6-7,17H2,1-3H3,(H,18,20)
InChIKeyMAYINROWNGPGNW-UHFFFAOYSA-N
XLogP2.70
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide (CID 3592246) is 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide is COc1ccc(NC(=O)c2coc(C(N)CCSC)n2)cc1OC.
What is the InChIKey of 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is MAYINROWNGPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-21-13-5-4-10(8-14(13)22-2)18-15(20)12-9-23-16(19-12)11(17)6-7-24-3/h4-5,8-9,11H,6-7,17H2,1-3H3,(H,18,20).
What are the key properties of 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide?
2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 351.43 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 2-(1-amino-3-methylsulfanylpropyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3592246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).