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

C25H30ClN3O2S — CID 43994975

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 43994975) has the molecular formula C25H30ClN3O2S and a molecular weight of 472.05 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 43994975
• Molecular Formula: C25H30ClN3O2S
• Molecular Weight: 472.05 g/mol
• Exact Mass: 471.17
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(OC)ccc(Cl)c2s1
• InChI: InChI=1S/C25H30ClN3O2S/c1-4-28(5-2)14-15-29(24(30)19-11-10-17-8-6-7-9-18(17)16-19)25-27-22-21(31-3)13-12-20(26)23(22)32-25/h10-13,16H,4-9,14-15H2,1-3H3
• InChIKey: PXCFSOVCCNHOAT-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.05
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 43994975) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

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

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CCN(CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(OC)ccc(Cl)c2s1.

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

The InChIKey is PXCFSOVCCNHOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2S/c1-4-28(5-2)14-15-29(24(30)19-11-10-17-8-6-7-9-18(17)16-19)25-27-22-21(31-3)13-12-20(26)23(22)32-25/h10-13,16H,4-9,14-15H2,1-3H3.

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 472.05 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 43994975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).