6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one

C23H26N2O2S — CID 19098490

IUPAC6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(=O)sncc2c1
InChIInChI=1S/C23H26N2O2S/c1-25(12-11-16-9-10-20-18(13-16)14-24-28-23(20)26)15-17-5-3-7-21-19(17)6-4-8-22(21)27-2/h4,6,8-10,13-14,17H,3,5,7,11-12,15H2,1-2H3
InChIKeyXEPZVCYUICBAMA-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.26
Rot. Bonds6

About 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one

6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one (PubChem CID 19098490) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one.

Molecular Properties

Compound Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one
PubChem CID19098490
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(=O)sncc2c1
InChIInChI=1S/C23H26N2O2S/c1-25(12-11-16-9-10-20-18(13-16)14-24-28-23(20)26)15-17-5-3-7-21-19(17)6-4-8-22(21)27-2/h4,6,8-10,13-14,17H,3,5,7,11-12,15H2,1-2H3
InChIKeyXEPZVCYUICBAMA-UHFFFAOYSA-N
XLogP4.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one?
The IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one (CID 19098490) is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one.
What is the SMILES notation for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one?
The canonical SMILES for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(=O)sncc2c1.
What is the InChIKey of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one?
The InChIKey is XEPZVCYUICBAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-25(12-11-16-9-10-20-18(13-16)14-24-28-23(20)26)15-17-5-3-7-21-19(17)6-4-8-22(21)27-2/h4,6,8-10,13-14,17H,3,5,7,11-12,15H2,1-2H3.
What are the key properties of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one?
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one has a molecular weight of 394.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2,3-benzothiazin-1-one is sourced from PubChem (CID 19098490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).