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

C22H25ClN2OS — CID 10573100

IUPAC2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C22H25ClN2OS/c1-25(12-11-15-9-10-19-21(13-15)27-22(23)24-19)14-16-5-3-7-18-17(16)6-4-8-20(18)26-2/h4,6,8-10,13,16H,3,5,7,11-12,14H2,1-2H3/t16-/m0/s1
InChIKeySYZOUTMRLYREJS-INIZCTEOSA-N
MW400.98 g/mol
LogP5.55
Rot. Bonds6

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

2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (PubChem CID 10573100) has the molecular formula C22H25ClN2OS and a molecular weight of 400.98 g/mol. Its IUPAC name is 2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
PubChem CID10573100
Molecular FormulaC22H25ClN2OS
Molecular Weight400.98 g/mol
Exact Mass400.14
IUPAC Name2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C22H25ClN2OS/c1-25(12-11-15-9-10-19-21(13-15)27-22(23)24-19)14-16-5-3-7-18-17(16)6-4-8-20(18)26-2/h4,6,8-10,13,16H,3,5,7,11-12,14H2,1-2H3/t16-/m0/s1
InChIKeySYZOUTMRLYREJS-INIZCTEOSA-N
XLogP5.55
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.98
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The IUPAC name of 2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (CID 10573100) is 2-(2-chloro-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-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-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)CCc1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The InChIKey is SYZOUTMRLYREJS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClN2OS/c1-25(12-11-15-9-10-19-21(13-15)27-22(23)24-19)14-16-5-3-7-18-17(16)6-4-8-20(18)26-2/h4,6,8-10,13,16H,3,5,7,11-12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine has a molecular weight of 400.98 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1,3-benzothiazol-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 10573100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).