2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one

C26H24N4O2S — CID 135873444

IUPAC2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
SMILESCN(CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H24N4O2S/c1-29(15-24-27-20-12-6-5-11-19(20)26(32)28-24)16-25(31)30-21-13-7-8-14-23(21)33-17-22(30)18-9-3-2-4-10-18/h2-14,22H,15-17H2,1H3,(H,27,28,32)/t22-/m1/s1
InChIKeyWKIIORFIGJYSNH-JOCHJYFZSA-N
MW456.57 g/mol
LogP4.24
Rot. Bonds5

About 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one

2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135873444) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135873444
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
SMILESCN(CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H24N4O2S/c1-29(15-24-27-20-12-6-5-11-19(20)26(32)28-24)16-25(31)30-21-13-7-8-14-23(21)33-17-22(30)18-9-3-2-4-10-18/h2-14,22H,15-17H2,1H3,(H,27,28,32)/t22-/m1/s1
InChIKeyWKIIORFIGJYSNH-JOCHJYFZSA-N
XLogP4.24
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[ethyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135953952
N-cyclohexyl-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-phenylacetamide
CID 135718611
2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135799564
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46824614
2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135891582
2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135890821
2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135968891
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157
2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135848591
N-(2,6-dimethylphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808933
N-(2-fluorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135473828
N-(2,6-diethylphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135854716

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one (CID 135873444) is 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one is CN(CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is WKIIORFIGJYSNH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-29(15-24-27-20-12-6-5-11-19(20)26(32)28-24)16-25(31)30-21-13-7-8-14-23(21)33-17-22(30)18-9-3-2-4-10-18/h2-14,22H,15-17H2,1H3,(H,27,28,32)/t22-/m1/s1.
What are the key properties of 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one?
2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 456.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135873444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).