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

C19H19BrN2O2S — CID 20899608

IUPACN-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1cccc(Br)c1
InChIInChI=1S/C19H19BrN2O2S/c20-15-5-3-4-14(12-15)13-21-18(23)8-9-19(24)22-10-11-25-17-7-2-1-6-16(17)22/h1-7,12H,8-11,13H2,(H,21,23)
InChIKeyAWQRJCNFWZVDSY-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.98
Rot. Bonds5

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

N-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 20899608) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID20899608
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC NameN-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1cccc(Br)c1
InChIInChI=1S/C19H19BrN2O2S/c20-15-5-3-4-14(12-15)13-21-18(23)8-9-19(24)22-10-11-25-17-7-2-1-6-16(17)22/h1-7,12H,8-11,13H2,(H,21,23)
InChIKeyAWQRJCNFWZVDSY-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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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 20899608) is N-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is AWQRJCNFWZVDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c20-15-5-3-4-14(12-15)13-21-18(23)8-9-19(24)22-10-11-25-17-7-2-1-6-16(17)22/h1-7,12H,8-11,13H2,(H,21,23).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-[(3-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-[(3-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 20899608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).