2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C22H31N3O5S — CID 46649910

IUPAC2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCOc1ccc(C(NC(=O)CSCC(=O)Nc2cc(C)on2)C(C)C)cc1OCC
InChIInChI=1S/C22H31N3O5S/c1-6-28-17-9-8-16(11-18(17)29-7-2)22(14(3)4)24-21(27)13-31-12-20(26)23-19-10-15(5)30-25-19/h8-11,14,22H,6-7,12-13H2,1-5H3,(H,24,27)(H,23,25,26)
InChIKeyQGAHDAFJCGKFKI-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.97
Rot. Bonds12

About 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 46649910) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID46649910
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCOc1ccc(C(NC(=O)CSCC(=O)Nc2cc(C)on2)C(C)C)cc1OCC
InChIInChI=1S/C22H31N3O5S/c1-6-28-17-9-8-16(11-18(17)29-7-2)22(14(3)4)24-21(27)13-31-12-20(26)23-19-10-15(5)30-25-19/h8-11,14,22H,6-7,12-13H2,1-5H3,(H,24,27)(H,23,25,26)
InChIKeyQGAHDAFJCGKFKI-UHFFFAOYSA-N
XLogP3.97
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 46649910) is 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCOc1ccc(C(NC(=O)CSCC(=O)Nc2cc(C)on2)C(C)C)cc1OCC.
What is the InChIKey of 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is QGAHDAFJCGKFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-6-28-17-9-8-16(11-18(17)29-7-2)22(14(3)4)24-21(27)13-31-12-20(26)23-19-10-15(5)30-25-19/h8-11,14,22H,6-7,12-13H2,1-5H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 449.57 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 46649910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).