N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide

C25H27N3O2S — CID 41344401

IUPACN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C25H27N3O2S/c1-16-10-11-22-23(17(16)2)26-25(31-22)28(13-12-27(3)4)24(29)20-14-18-8-6-7-9-19(18)15-21(20)30-5/h6-11,14-15H,12-13H2,1-5H3
InChIKeySLKIDKLPWLKFQA-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.28
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide (PubChem CID 41344401) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
PubChem CID41344401
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C25H27N3O2S/c1-16-10-11-22-23(17(16)2)26-25(31-22)28(13-12-27(3)4)24(29)20-14-18-8-6-7-9-19(18)15-21(20)30-5/h6-11,14-15H,12-13H2,1-5H3
InChIKeySLKIDKLPWLKFQA-UHFFFAOYSA-N
XLogP5.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43961724
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 43959037
5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43964722
N-[2-(diethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 44925859
N-[3-(dimethylamino)propyl]-3-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 41348203
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7510762
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924431
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507934
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7208322
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44930995
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,4-difluorobenzamide
CID 43964652

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide (CID 41344401) is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(C)c(C)ccc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide?
The InChIKey is SLKIDKLPWLKFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-16-10-11-22-23(17(16)2)26-25(31-22)28(13-12-27(3)4)24(29)20-14-18-8-6-7-9-19(18)15-21(20)30-5/h6-11,14-15H,12-13H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide?
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 41344401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).