2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine

C22H26N2OS — CID 11793296

IUPAC2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ncsc2c1
InChIInChI=1S/C22H26N2OS/c1-24(12-11-16-9-10-20-22(13-16)26-15-23-20)14-17-5-3-7-19-18(17)6-4-8-21(19)25-2/h4,6,8-10,13,15,17H,3,5,7,11-12,14H2,1-2H3/t17-/m0/s1
InChIKeyHOFCQNWNJWWKGU-KRWDZBQOSA-N
MW366.53 g/mol
LogP4.90
Rot. Bonds6

About 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine

2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (PubChem CID 11793296) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
PubChem CID11793296
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ncsc2c1
InChIInChI=1S/C22H26N2OS/c1-24(12-11-16-9-10-20-22(13-16)26-15-23-20)14-17-5-3-7-19-18(17)6-4-8-21(19)25-2/h4,6,8-10,13,15,17H,3,5,7,11-12,14H2,1-2H3/t17-/m0/s1
InChIKeyHOFCQNWNJWWKGU-KRWDZBQOSA-N
XLogP4.90
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (CID 11793296) is 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine is COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ncsc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The InChIKey is HOFCQNWNJWWKGU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-24(12-11-16-9-10-20-22(13-16)26-15-23-20)14-17-5-3-7-19-18(17)6-4-8-21(19)25-2/h4,6,8-10,13,15,17H,3,5,7,11-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine has a molecular weight of 366.53 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 11793296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).