4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide

C26H26N2O2S — CID 56563338

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O2S/c29-25(15-16-26(30)28-17-18-31-24-14-8-7-13-23(24)28)27-19-22(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22H,15-19H2,(H,27,29)
InChIKeyDQOYJVNSEGJSJV-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.85
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide (PubChem CID 56563338) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
PubChem CID56563338
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O2S/c29-25(15-16-26(30)28-17-18-31-24-14-8-7-13-23(24)28)27-19-22(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22H,15-19H2,(H,27,29)
InChIKeyDQOYJVNSEGJSJV-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 56559616
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide
CID 20899600
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide
CID 98767941
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
CID 56566996
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 56560329
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[(3R)-oxolan-3-yl]methyl]butanamide
CID 95150140
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-4-oxobutanamide
CID 56564293

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide (CID 56563338) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide?
The InChIKey is DQOYJVNSEGJSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c29-25(15-16-26(30)28-17-18-31-24-14-8-7-13-23(24)28)27-19-22(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22H,15-19H2,(H,27,29).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide has a molecular weight of 430.57 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide is sourced from PubChem (CID 56563338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).