N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride

C24H26ClN3O2S — CID 24761875

IUPACN-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
SMILESCOc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(C)cccc2s1.Cl
InChIInChI=1S/C24H25N3O2S.ClH/c1-16-8-7-11-21-22(16)25-24(30-21)27(13-12-26(2)3)23(28)19-14-17-9-5-6-10-18(17)15-20(19)29-4;/h5-11,14-15H,12-13H2,1-4H3;1H
InChIKeyWFKLWMVAFWVCFH-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.40
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride (PubChem CID 24761875) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
PubChem CID24761875
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC NameN-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
SMILESCOc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(C)cccc2s1.Cl
InChIInChI=1S/C24H25N3O2S.ClH/c1-16-8-7-11-21-22(16)25-24(30-21)27(13-12-26(2)3)23(28)19-14-17-9-5-6-10-18(17)15-20(19)29-4;/h5-11,14-15H,12-13H2,1-4H3;1H
InChIKeyWFKLWMVAFWVCFH-UHFFFAOYSA-N
XLogP5.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride (CID 24761875) is N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride is COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(C)cccc2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride?
The InChIKey is WFKLWMVAFWVCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S.ClH/c1-16-8-7-11-21-22(16)25-24(30-21)27(13-12-26(2)3)23(28)19-14-17-9-5-6-10-18(17)15-20(19)29-4;/h5-11,14-15H,12-13H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride has a molecular weight of 456.01 g/mol, XLogP of 5.40, 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]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 24761875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).