2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide

C18H25ClN2O2S — CID 154740475

IUPAC2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC1CN(C(=O)C(NC(=O)c2ccccc2Cl)C(C)C)CC(C)S1
InChIInChI=1S/C18H25ClN2O2S/c1-11(2)16(18(23)21-9-12(3)24-13(4)10-21)20-17(22)14-7-5-6-8-15(14)19/h5-8,11-13,16H,9-10H2,1-4H3,(H,20,22)
InChIKeyRQJPNEYICCYWDE-UHFFFAOYSA-N
MW368.93 g/mol
LogP3.45
Rot. Bonds4

About 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 154740475) has the molecular formula C18H25ClN2O2S and a molecular weight of 368.93 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID154740475
Molecular FormulaC18H25ClN2O2S
Molecular Weight368.93 g/mol
Exact Mass368.13
IUPAC Name2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC1CN(C(=O)C(NC(=O)c2ccccc2Cl)C(C)C)CC(C)S1
InChIInChI=1S/C18H25ClN2O2S/c1-11(2)16(18(23)21-9-12(3)24-13(4)10-21)20-17(22)14-7-5-6-8-15(14)19/h5-8,11-13,16H,9-10H2,1-4H3,(H,20,22)
InChIKeyRQJPNEYICCYWDE-UHFFFAOYSA-N
XLogP3.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 120747645
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 119594366
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251591
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
2-chloro-N-[(2R)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]benzamide
CID 51865236
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672
2-chloro-N-[3-methyl-1-oxo-1-[3-(phenoxymethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 86971269
(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 1248820
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259088

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide (CID 154740475) is 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide is CC1CN(C(=O)C(NC(=O)c2ccccc2Cl)C(C)C)CC(C)S1.
What is the InChIKey of 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RQJPNEYICCYWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2S/c1-11(2)16(18(23)21-9-12(3)24-13(4)10-21)20-17(22)14-7-5-6-8-15(14)19/h5-8,11-13,16H,9-10H2,1-4H3,(H,20,22).
What are the key properties of 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 368.93 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 154740475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).