3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide

C21H26N2OS — CID 49008896

IUPAC3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CN3CCSCC3)c2C)cc1C
InChIInChI=1S/C21H26N2OS/c1-15-7-8-18(13-16(15)2)21(24)22-20-6-4-5-19(17(20)3)14-23-9-11-25-12-10-23/h4-8,13H,9-12,14H2,1-3H3,(H,22,24)
InChIKeyKLBURWJJJGZKMC-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.41
Rot. Bonds4

About 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide

3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 49008896) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
PubChem CID49008896
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CN3CCSCC3)c2C)cc1C
InChIInChI=1S/C21H26N2OS/c1-15-7-8-18(13-16(15)2)21(24)22-20-6-4-5-19(17(20)3)14-23-9-11-25-12-10-23/h4-8,13H,9-12,14H2,1-3H3,(H,22,24)
InChIKeyKLBURWJJJGZKMC-UHFFFAOYSA-N
XLogP4.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]thiophene-3-carboxamide
CID 122146673
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 49008666
2-(2-methoxyethylamino)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119870115
2-amino-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119870046
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
CID 49065284
4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 122145471
4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid
CID 122029757
2-(2-methylphenyl)sulfanyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 47086736
5-amino-2-methyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 120645731
1-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119870109
N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 49008672
2-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-phenylpropanamide
CID 119870055

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide (CID 49008896) is 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(CN3CCSCC3)c2C)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is KLBURWJJJGZKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-15-7-8-18(13-16(15)2)21(24)22-20-6-4-5-19(17(20)3)14-23-9-11-25-12-10-23/h4-8,13H,9-12,14H2,1-3H3,(H,22,24).
What are the key properties of 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 354.52 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 49008896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).