(2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide

C27H27FN2O2S — CID 92662047

IUPAC(2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)[C@H](C)[C@H]2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C27H27FN2O2S/c1-18-11-13-20(14-12-18)15-16-29-26(31)19(2)25-27(32)30(17-21-7-3-4-8-22(21)28)23-9-5-6-10-24(23)33-25/h3-14,19,25H,15-17H2,1-2H3,(H,29,31)/t19-,25-/m1/s1
InChIKeyRESUQRDNADOFHL-KBMIEXCESA-N
MW462.59 g/mol
LogP5.14
Rot. Bonds7

About (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide

(2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide (PubChem CID 92662047) has the molecular formula C27H27FN2O2S and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide
PubChem CID92662047
Molecular FormulaC27H27FN2O2S
Molecular Weight462.59 g/mol
Exact Mass462.18
IUPAC Name(2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)[C@H](C)[C@H]2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C27H27FN2O2S/c1-18-11-13-20(14-12-18)15-16-29-26(31)19(2)25-27(32)30(17-21-7-3-4-8-22(21)28)23-9-5-6-10-24(23)33-25/h3-14,19,25H,15-17H2,1-2H3,(H,29,31)/t19-,25-/m1/s1
InChIKeyRESUQRDNADOFHL-KBMIEXCESA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 20968848
(2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 92662043
(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662061
(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662055
(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 92662085
(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662068
2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 20857365
(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 92662071
(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-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 20857327
(2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 98207057
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide (CID 92662047) is (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide is Cc1ccc(CCNC(=O)[C@H](C)[C@H]2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide?
The InChIKey is RESUQRDNADOFHL-KBMIEXCESA-N. The full InChI is InChI=1S/C27H27FN2O2S/c1-18-11-13-20(14-12-18)15-16-29-26(31)19(2)25-27(32)30(17-21-7-3-4-8-22(21)28)23-9-5-6-10-24(23)33-25/h3-14,19,25H,15-17H2,1-2H3,(H,29,31)/t19-,25-/m1/s1.
What are the key properties of (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide?
(2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide has a molecular weight of 462.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 92662047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).