2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide

C23H28N4O3S — CID 97029945

IUPAC2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
SMILESCCS[C@@H](C)c1noc(CN(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C23H28N4O3S/c1-4-31-17(2)23-25-22(30-26-23)15-27(3)14-21(28)24-19-10-12-20(13-11-19)29-16-18-8-6-5-7-9-18/h5-13,17H,4,14-16H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyNLHOKQWPHVUSGO-KRWDZBQOSA-N
MW440.57 g/mol
LogP4.53
Rot. Bonds11

About 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide

2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 97029945) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID97029945
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
SMILESCCS[C@@H](C)c1noc(CN(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C23H28N4O3S/c1-4-31-17(2)23-25-22(30-26-23)15-27(3)14-21(28)24-19-10-12-20(13-11-19)29-16-18-8-6-5-7-9-18/h5-13,17H,4,14-16H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyNLHOKQWPHVUSGO-KRWDZBQOSA-N
XLogP4.53
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 71847362
2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 97058788
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 2552725
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 9058399
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-(4-phenylmethoxyphenyl)acetamide
CID 9314271
2-[acetyl(benzyl)amino]-N-(4-phenylmethoxyphenyl)acetamide
CID 113161318
2-[benzyl(methyl)amino]-N-(3-phenylmethoxyphenyl)acetamide
CID 54808615
2-[benzyl(methyl)amino]-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 54809010
N-(2-methylpropyl)-N'-(4-phenylmethoxyphenyl)propanediamide
CID 108941699
N-(cyclopropylmethyl)-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide
CID 71915762
N-(2-bromophenyl)-2-[[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetamide
CID 24681269
2-[benzenesulfonyl(methyl)amino]-N-(4-phenylmethoxyphenyl)acetamide
CID 4241588

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide (CID 97029945) is 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide is CCS[C@@H](C)c1noc(CN(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is NLHOKQWPHVUSGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-4-31-17(2)23-25-22(30-26-23)15-27(3)14-21(28)24-19-10-12-20(13-11-19)29-16-18-8-6-5-7-9-18/h5-13,17H,4,14-16H2,1-3H3,(H,24,28)/t17-/m0/s1.
What are the key properties of 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide?
2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 440.57 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1S)-1-ethylsulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 97029945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).