N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C25H31N3O4S2 — CID 43978452

About N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43978452) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43978452
• Molecular Formula: C25H31N3O4S2
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C25H31N3O4S2/c1-4-15-28-23-21(32-5-2)9-6-10-22(23)33-25(28)26-24(29)19-11-13-20(14-12-19)34(30,31)27-16-7-8-18(3)17-27/h6,9-14,18H,4-5,7-8,15-17H2,1-3H3/b26-25-
• InChIKey: HMWKJBGUBCWIBN-QPLCGJKRSA-N
• XLogP: 4.67
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 43978452) is N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cccc(OCC)c21.

What is the InChIKey of N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is HMWKJBGUBCWIBN-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-4-15-28-23-21(32-5-2)9-6-10-22(23)33-25(28)26-24(29)19-11-13-20(14-12-19)34(30,31)27-16-7-8-18(3)17-27/h6,9-14,18H,4-5,7-8,15-17H2,1-3H3/b26-25-.

What are the key properties of N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 501.67 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43978452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).