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

C23H28N2O2S — CID 19098406

IUPAC6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)NCC(=O)S2
InChIInChI=1S/C23H28N2O2S/c1-25(12-11-16-9-10-22-20(13-16)24-14-23(26)28-22)15-17-5-3-7-19-18(17)6-4-8-21(19)27-2/h4,6,8-10,13,17,24H,3,5,7,11-12,14-15H2,1-2H3
InChIKeyQBQQFQGEUYRBLL-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.33
Rot. Bonds6

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

6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one (PubChem CID 19098406) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one.

Molecular Properties

Compound Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one
PubChem CID19098406
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)NCC(=O)S2
InChIInChI=1S/C23H28N2O2S/c1-25(12-11-16-9-10-22-20(13-16)24-14-23(26)28-22)15-17-5-3-7-19-18(17)6-4-8-21(19)27-2/h4,6,8-10,13,17,24H,3,5,7,11-12,14-15H2,1-2H3
InChIKeyQBQQFQGEUYRBLL-UHFFFAOYSA-N
XLogP4.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one
CID 19098488
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-dihydro-2,1-benzoxazin-3-one
CID 19098585
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 19098466
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 139884804
2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid
CID 86747616
2-(2,3-dihydro-1H-inden-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine;methanesulfonic acid
CID 19098496
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2H-isoquinolin-1-one
CID 19098446
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,3-benzothiazin-4-one
CID 19098525
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3H-quinolin-4-one
CID 19098429
2-isoquinolin-7-yl-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 19098384
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]chromen-4-one
CID 19098566
2-(1H-indazol-6-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 67699375

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one?
The IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one (CID 19098406) is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one.
What is the SMILES notation for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one?
The canonical SMILES for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)NCC(=O)S2.
What is the InChIKey of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one?
The InChIKey is QBQQFQGEUYRBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-25(12-11-16-9-10-22-20(13-16)24-14-23(26)28-22)15-17-5-3-7-19-18(17)6-4-8-21(19)27-2/h4,6,8-10,13,17,24H,3,5,7,11-12,14-15H2,1-2H3.
What are the key properties of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one?
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydro-1,4-benzothiazin-2-one has a molecular weight of 396.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 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]-3,4-dihydro-1,4-benzothiazin-2-one is sourced from PubChem (CID 19098406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).