3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride

C26H28ClN3O5S2 — CID 44947116

About 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride

3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride (PubChem CID 44947116) has the molecular formula C26H28ClN3O5S2 and a molecular weight of 562.11 g/mol. Its IUPAC name is 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride
• PubChem CID: 44947116
• Molecular Formula: C26H28ClN3O5S2
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.12
• IUPAC Name: 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride
• SMILES: COc1cc2ccccc2cc1C(=O)N(CCN1CCOCC1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
• InChI: InChI=1S/C26H27N3O5S2.ClH/c1-33-21-17-19-7-4-3-6-18(19)16-20(21)25(30)29(11-10-28-12-14-34-15-13-28)26-27-24-22(35-26)8-5-9-23(24)36(2,31)32;/h3-9,16-17H,10-15H2,1-2H3;1H
• InChIKey: KYFDBVFGPKRNBV-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride?

The IUPAC name of 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride (CID 44947116) is 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride.

What is the SMILES notation for 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride?

The canonical SMILES for 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride is COc1cc2ccccc2cc1C(=O)N(CCN1CCOCC1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl.

What is the InChIKey of 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride?

The InChIKey is KYFDBVFGPKRNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2.ClH/c1-33-21-17-19-7-4-3-6-18(19)16-20(21)25(30)29(11-10-28-12-14-34-15-13-28)26-27-24-22(35-26)8-5-9-23(24)36(2,31)32;/h3-9,16-17H,10-15H2,1-2H3;1H.

What are the key properties of 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride?

3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride has a molecular weight of 562.11 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44947116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).