N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide

C26H27N3O2S — CID 29138372

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide
SMILESCc1cc(C)c2nc(N(CCN3CCOCC3)C(=O)c3cccc4ccccc34)sc2c1
InChIInChI=1S/C26H27N3O2S/c1-18-16-19(2)24-23(17-18)32-26(27-24)29(11-10-28-12-14-31-15-13-28)25(30)22-9-5-7-20-6-3-4-8-21(20)22/h3-9,16-17H,10-15H2,1-2H3
InChIKeyJDWIUMIRQQRLGT-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.05
Rot. Bonds5

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide (PubChem CID 29138372) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide
PubChem CID29138372
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide
SMILESCc1cc(C)c2nc(N(CCN3CCOCC3)C(=O)c3cccc4ccccc34)sc2c1
InChIInChI=1S/C26H27N3O2S/c1-18-16-19(2)24-23(17-18)32-26(27-24)29(11-10-28-12-14-31-15-13-28)25(30)22-9-5-7-20-6-3-4-8-21(20)22/h3-9,16-17H,10-15H2,1-2H3
InChIKeyJDWIUMIRQQRLGT-UHFFFAOYSA-N
XLogP5.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide
CID 30462105
4-acetyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138346
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935094
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide
CID 29072657
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 29138386
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44932961
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44933142
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29159580
2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072290
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43997044
4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999387
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
CID 29137456

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide (CID 29138372) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide is Cc1cc(C)c2nc(N(CCN3CCOCC3)C(=O)c3cccc4ccccc34)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide?
The InChIKey is JDWIUMIRQQRLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-18-16-19(2)24-23(17-18)32-26(27-24)29(11-10-28-12-14-31-15-13-28)25(30)22-9-5-7-20-6-3-4-8-21(20)22/h3-9,16-17H,10-15H2,1-2H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 29138372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).