N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

C23H26ClN3O4S2 — CID 29073717

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29073717) has the molecular formula C23H26ClN3O4S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 29073717
• Molecular Formula: C23H26ClN3O4S2
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.11
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12
• InChI: InChI=1S/C23H26ClN3O4S2/c1-16-19(24)8-9-20-21(16)25-23(32-20)27(11-3-10-26-12-14-31-15-13-26)22(28)17-4-6-18(7-5-17)33(2,29)30/h4-9H,3,10-15H2,1-2H3
• InChIKey: QRHJTZRMAWTJSX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29073717) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is QRHJTZRMAWTJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S2/c1-16-19(24)8-9-20-21(16)25-23(32-20)27(11-3-10-26-12-14-31-15-13-26)22(28)17-4-6-18(7-5-17)33(2,29)30/h4-9H,3,10-15H2,1-2H3.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 508.07 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29073717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).