2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide

C16H24N2O3S — CID 95775435

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN(C)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-13-5-3-4-6-15(13)9-17-16(19)11-18(2)10-14-7-8-22(20,21)12-14/h3-6,14H,7-12H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyPBLBXQKQFMNNKD-AWEZNQCLSA-N
MW324.45 g/mol
LogP0.98
Rot. Bonds6

About 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide

2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 95775435) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID95775435
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN(C)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-13-5-3-4-6-15(13)9-17-16(19)11-18(2)10-14-7-8-22(20,21)12-14/h3-6,14H,7-12H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyPBLBXQKQFMNNKD-AWEZNQCLSA-N
XLogP0.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814
2-[[1-(2-hydroxypropyl)piperidin-4-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 56802568
2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 166623466
2-[cyclohexyl(methyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 51224648
formic acid;2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 171321399
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974924
N-[(2-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 95969501
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 86830047

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide (CID 95775435) is 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CN(C)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is PBLBXQKQFMNNKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-13-5-3-4-6-15(13)9-17-16(19)11-18(2)10-14-7-8-22(20,21)12-14/h3-6,14H,7-12H2,1-2H3,(H,17,19)/t14-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide?
2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 324.45 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 95775435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).