N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

C27H33ClN4O4S2 — CID 43999062

About N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999062) has the molecular formula C27H33ClN4O4S2 and a molecular weight of 577.17 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999062
• Molecular Formula: C27H33ClN4O4S2
• Molecular Weight: 577.17 g/mol
• Exact Mass: 576.16
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C27H33ClN4O4S2/c1-20-5-2-3-14-32(20)38(34,35)23-9-6-21(7-10-23)26(33)31(13-4-12-30-15-17-36-18-16-30)27-29-24-11-8-22(28)19-25(24)37-27/h6-11,19-20H,2-5,12-18H2,1H3
• InChIKey: AKTFYTOHHHIWBF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.17
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999062) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Cl)cc3s2)cc1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is AKTFYTOHHHIWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4S2/c1-20-5-2-3-14-32(20)38(34,35)23-9-6-21(7-10-23)26(33)31(13-4-12-30-15-17-36-18-16-30)27-29-24-11-8-22(28)19-25(24)37-27/h6-11,19-20H,2-5,12-18H2,1H3.

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 577.17 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).