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

C29H37ClN4O4S2 — CID 43965686

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43965686) has the molecular formula C29H37ClN4O4S2 and a molecular weight of 605.23 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43965686
• Molecular Formula: C29H37ClN4O4S2
• Molecular Weight: 605.23 g/mol
• Exact Mass: 604.19
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1
• InChI: InChI=1S/C29H37ClN4O4S2/c1-3-24-7-4-5-14-34(24)40(36,37)25-10-8-22(9-11-25)28(35)33(13-6-12-32-15-17-38-18-16-32)29-31-27-21(2)19-23(30)20-26(27)39-29/h8-11,19-20,24H,3-7,12-18H2,1-2H3
• InChIKey: HBRJMKDDZYCLPC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.23
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 43965686) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1.

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

The InChIKey is HBRJMKDDZYCLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O4S2/c1-3-24-7-4-5-14-34(24)40(36,37)25-10-8-22(9-11-25)28(35)33(13-6-12-32-15-17-38-18-16-32)29-31-27-21(2)19-23(30)20-26(27)39-29/h8-11,19-20,24H,3-7,12-18H2,1-2H3.

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 605.23 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43965686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).