4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one

C19H22N2OS — CID 25349

IUPAC4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one
SMILESCN(C)CCCN1C(=O)C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C19H22N2OS/c1-20(2)13-8-14-21-16-11-6-7-12-17(16)23-18(19(21)22)15-9-4-3-5-10-15/h3-7,9-12,18H,8,13-14H2,1-2H3
InChIKeySKAJFMWVHRLESA-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.82
Rot. Bonds5

About 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one

4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one (PubChem CID 25349) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one
PubChem CID25349
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one
SMILESCN(C)CCCN1C(=O)C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C19H22N2OS/c1-20(2)13-8-14-21-16-11-6-7-12-17(16)23-18(19(21)22)15-9-4-3-5-10-15/h3-7,9-12,18H,8,13-14H2,1-2H3
InChIKeySKAJFMWVHRLESA-UHFFFAOYSA-N
XLogP3.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one?
The IUPAC name of 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one (CID 25349) is 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one is CN(C)CCCN1C(=O)C(c2ccccc2)Sc2ccccc21.
What is the InChIKey of 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one?
The InChIKey is SKAJFMWVHRLESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-20(2)13-8-14-21-16-11-6-7-12-17(16)23-18(19(21)22)15-9-4-3-5-10-15/h3-7,9-12,18H,8,13-14H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one?
4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one has a molecular weight of 326.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 25349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).