N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

C19H19BrN2O2S — CID 20899609

IUPACN-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1ccccc1Br
InChIInChI=1S/C19H19BrN2O2S/c20-15-6-2-1-5-14(15)13-21-18(23)9-10-19(24)22-11-12-25-17-8-4-3-7-16(17)22/h1-8H,9-13H2,(H,21,23)
InChIKeyKXTVHQYXCMXTNM-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.98
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 20899609) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID20899609
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC NameN-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1ccccc1Br
InChIInChI=1S/C19H19BrN2O2S/c20-15-6-2-1-5-14(15)13-21-18(23)9-10-19(24)22-11-12-25-17-8-4-3-7-16(17)22/h1-8H,9-13H2,(H,21,23)
InChIKeyKXTVHQYXCMXTNM-UHFFFAOYSA-N
XLogP3.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.98
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-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
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)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-4-oxobutanamide
CID 56564293
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
N-(2-amino-2-oxoethyl)-4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]benzamide
CID 56562773
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)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
CID 56562120
N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565324
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide
CID 56566771
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide
CID 56567089

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 20899609) is N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is KXTVHQYXCMXTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c20-15-6-2-1-5-14(15)13-21-18(23)9-10-19(24)22-11-12-25-17-8-4-3-7-16(17)22/h1-8H,9-13H2,(H,21,23).
What are the key properties of N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 419.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 20899609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).