N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide

C31H34N4O5S2 — CID 146421258

About N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide

N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide (PubChem CID 146421258) has the molecular formula C31H34N4O5S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide
• PubChem CID: 146421258
• Molecular Formula: C31H34N4O5S2
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.20
• IUPAC Name: N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide
• SMILES: O=C(Nc1nc2ccc(S(=O)(=O)N3CCC3)cc2s1)c1ccc(-c2ccccc2)cc1OCCCCN1CCOCC1
• InChI: InChI=1S/C31H34N4O5S2/c36-30(33-31-32-27-12-10-25(22-29(27)41-31)42(37,38)35-14-6-15-35)26-11-9-24(23-7-2-1-3-8-23)21-28(26)40-18-5-4-13-34-16-19-39-20-17-34/h1-3,7-12,21-22H,4-6,13-20H2,(H,32,33,36)
• InChIKey: JXHSPISVYJBWGT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide?

The IUPAC name of N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide (CID 146421258) is N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide.

What is the SMILES notation for N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide?

The canonical SMILES for N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCC3)cc2s1)c1ccc(-c2ccccc2)cc1OCCCCN1CCOCC1.

What is the InChIKey of N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide?

The InChIKey is JXHSPISVYJBWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S2/c36-30(33-31-32-27-12-10-25(22-29(27)41-31)42(37,38)35-14-6-15-35)26-11-9-24(23-7-2-1-3-8-23)21-28(26)40-18-5-4-13-34-16-19-39-20-17-34/h1-3,7-12,21-22H,4-6,13-20H2,(H,32,33,36).

What are the key properties of N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide?

N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide has a molecular weight of 606.77 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide is sourced from PubChem (CID 146421258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).