N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride

C22H25Cl2N3OS — CID 44923980

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride (PubChem CID 44923980) has the molecular formula C22H25Cl2N3OS and a molecular weight of 450.44 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
• PubChem CID: 44923980
• Molecular Formula: C22H25Cl2N3OS
• Molecular Weight: 450.44 g/mol
• Exact Mass: 449.11
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(Cl)cccc2s1.Cl
• InChI: InChI=1S/C22H24ClN3OS.ClH/c1-25(2)12-13-26(22-24-20-18(23)8-5-9-19(20)28-22)21(27)17-11-10-15-6-3-4-7-16(15)14-17;/h5,8-11,14H,3-4,6-7,12-13H2,1-2H3;1H
• InChIKey: BTOXISGLQDLNLD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.44
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride (CID 44923980) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride?

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride is CN(C)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(Cl)cccc2s1.Cl.

What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride?

The InChIKey is BTOXISGLQDLNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS.ClH/c1-25(2)12-13-26(22-24-20-18(23)8-5-9-19(20)28-22)21(27)17-11-10-15-6-3-4-7-16(15)14-17;/h5,8-11,14H,3-4,6-7,12-13H2,1-2H3;1H.

What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride?

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride has a molecular weight of 450.44 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44923980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).