N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

C29H40N4O4S2 — CID 43959777

About N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43959777) has the molecular formula C29H40N4O4S2 and a molecular weight of 572.80 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43959777
• Molecular Formula: C29H40N4O4S2
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.25
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCCC4CC)cc3)nc12
• InChI: InChI=1S/C29H40N4O4S2/c1-5-23-12-9-10-19-33(23)39(35,36)24-17-15-22(16-18-24)28(34)32(21-20-31(6-2)7-3)29-30-27-25(37-8-4)13-11-14-26(27)38-29/h11,13-18,23H,5-10,12,19-21H2,1-4H3
• InChIKey: XTLVIRPPCDBGID-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (CID 43959777) is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCCC4CC)cc3)nc12.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is XTLVIRPPCDBGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4S2/c1-5-23-12-9-10-19-33(23)39(35,36)24-17-15-22(16-18-24)28(34)32(21-20-31(6-2)7-3)29-30-27-25(37-8-4)13-11-14-26(27)38-29/h11,13-18,23H,5-10,12,19-21H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 572.80 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43959777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).