N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide

C27H22N2O3S — CID 41115421

IUPACN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc4ccccc4c3)nc12
InChIInChI=1S/C27H22N2O3S/c1-31-22-14-15-23(32-2)25-24(22)28-27(33-25)29(17-18-8-4-3-5-9-18)26(30)21-13-12-19-10-6-7-11-20(19)16-21/h3-16H,17H2,1-2H3
InChIKeyBMEZWJGCKLXQFZ-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.31
Rot. Bonds6

About N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide (PubChem CID 41115421) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
PubChem CID41115421
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc4ccccc4c3)nc12
InChIInChI=1S/C27H22N2O3S/c1-31-22-14-15-23(32-2)25-24(22)28-27(33-25)29(17-18-8-4-3-5-9-18)26(30)21-13-12-19-10-6-7-11-20(19)16-21/h3-16H,17H2,1-2H3
InChIKeyBMEZWJGCKLXQFZ-UHFFFAOYSA-N
XLogP6.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 8670883
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41115335
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41115404
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 41115361
N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41115410
N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115646
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43966958
N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41115592
N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41115551
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41115490
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide
CID 18581973
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572640

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
The IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide (CID 41115421) is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide is COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc4ccccc4c3)nc12.
What is the InChIKey of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
The InChIKey is BMEZWJGCKLXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-31-22-14-15-23(32-2)25-24(22)28-27(33-25)29(17-18-8-4-3-5-9-18)26(30)21-13-12-19-10-6-7-11-20(19)16-21/h3-16H,17H2,1-2H3.
What are the key properties of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 41115421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).