N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide

C20H20N2O3S — CID 100731076

IUPACN-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc2c(c1)CCC[C@]2(O)CNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C20H20N2O3S/c1-25-15-5-6-16-13(9-15)3-2-8-20(16,24)11-21-19(23)14-4-7-17-18(10-14)26-12-22-17/h4-7,9-10,12,24H,2-3,8,11H2,1H3,(H,21,23)/t20-/m0/s1
InChIKeyJKDIMIWIPFWSRE-FQEVSTJZSA-N
MW368.46 g/mol
LogP3.26
Rot. Bonds4

About N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide

N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 100731076) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID100731076
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc2c(c1)CCC[C@]2(O)CNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C20H20N2O3S/c1-25-15-5-6-16-13(9-15)3-2-8-20(16,24)11-21-19(23)14-4-7-17-18(10-14)26-12-22-17/h4-7,9-10,12,24H,2-3,8,11H2,1H3,(H,21,23)/t20-/m0/s1
InChIKeyJKDIMIWIPFWSRE-FQEVSTJZSA-N
XLogP3.26
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]thiophene-3-carboxamide
CID 86267187
N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-benzothiophene-2-carboxamide
CID 129416993
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2,2-dimethylpropanamide
CID 91631098
N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-2,2-dimethylpropanamide
CID 100730792
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 86267189
N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 154577575
2-ethoxy-N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]acetamide
CID 91631099
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 86267216
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]acetamide
CID 91631115
2-ethylsulfanyl-N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]benzamide
CID 100731123
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]acetamide
CID 100731268
methyl 3-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]thiophene-2-carboxylate
CID 100731729

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide (CID 100731076) is N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide is COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is JKDIMIWIPFWSRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-25-15-5-6-16-13(9-15)3-2-8-20(16,24)11-21-19(23)14-4-7-17-18(10-14)26-12-22-17/h4-7,9-10,12,24H,2-3,8,11H2,1H3,(H,21,23)/t20-/m0/s1.
What are the key properties of N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide?
N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 100731076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).