2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide

C24H28N2O3S — CID 20857338

IUPAC2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(CN2C(=O)C(C(C)C(=O)NCC3CCCO3)Sc3ccccc32)cc1
InChIInChI=1S/C24H28N2O3S/c1-16-9-11-18(12-10-16)15-26-20-7-3-4-8-21(20)30-22(24(26)28)17(2)23(27)25-14-19-6-5-13-29-19/h3-4,7-12,17,19,22H,5-6,13-15H2,1-2H3,(H,25,27)
InChIKeyMROWAICYJGKUND-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.93
Rot. Bonds6

About 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide

2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 20857338) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID20857338
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(CN2C(=O)C(C(C)C(=O)NCC3CCCO3)Sc3ccccc32)cc1
InChIInChI=1S/C24H28N2O3S/c1-16-9-11-18(12-10-16)15-26-20-7-3-4-8-21(20)30-22(24(26)28)17(2)23(27)25-14-19-6-5-13-29-19/h3-4,7-12,17,19,22H,5-6,13-15H2,1-2H3,(H,25,27)
InChIKeyMROWAICYJGKUND-UHFFFAOYSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124772295
N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 20968848
(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662061
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 20857327
(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662068
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 776917
2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3128939
(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819
1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 53062578
2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 134040205
2-(4-methylphenyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
CID 112991346
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 20857338) is 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide is Cc1ccc(CN2C(=O)C(C(C)C(=O)NCC3CCCO3)Sc3ccccc32)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is MROWAICYJGKUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16-9-11-18(12-10-16)15-26-20-7-3-4-8-21(20)30-22(24(26)28)17(2)23(27)25-14-19-6-5-13-29-19/h3-4,7-12,17,19,22H,5-6,13-15H2,1-2H3,(H,25,27).
What are the key properties of 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide?
2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 20857338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).