3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one

C21H24N2O4S — CID 19074419

IUPAC3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one
SMILESO=C1c2ccccc2CS(=O)(=O)N1CCC(c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H24N2O4S/c24-21-19-9-5-4-8-18(19)16-28(25,26)23(21)11-10-20(17-6-2-1-3-7-17)22-12-14-27-15-13-22/h1-9,20H,10-16H2
InChIKeyCBKNREKBWVFNHW-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.44
Rot. Bonds5

About 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one

3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one (PubChem CID 19074419) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one.

Molecular Properties

Compound Name3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one
PubChem CID19074419
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one
SMILESO=C1c2ccccc2CS(=O)(=O)N1CCC(c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H24N2O4S/c24-21-19-9-5-4-8-18(19)16-28(25,26)23(21)11-10-20(17-6-2-1-3-7-17)22-12-14-27-15-13-22/h1-9,20H,10-16H2
InChIKeyCBKNREKBWVFNHW-UHFFFAOYSA-N
XLogP2.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one?
The IUPAC name of 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one (CID 19074419) is 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one.
What is the SMILES notation for 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one?
The canonical SMILES for 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one is O=C1c2ccccc2CS(=O)(=O)N1CCC(c1ccccc1)N1CCOCC1.
What is the InChIKey of 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one?
The InChIKey is CBKNREKBWVFNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-21-19-9-5-4-8-18(19)16-28(25,26)23(21)11-10-20(17-6-2-1-3-7-17)22-12-14-27-15-13-22/h1-9,20H,10-16H2.
What are the key properties of 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one?
3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one has a molecular weight of 400.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-yl-3-phenylpropyl)-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one is sourced from PubChem (CID 19074419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).