1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one

C31H36N4O7S2 — CID 161314505

About 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one

1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one (PubChem CID 161314505) has the molecular formula C31H36N4O7S2 and a molecular weight of 640.78 g/mol. Its IUPAC name is 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one.

Molecular Properties

• Compound Name: 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one
• PubChem CID: 161314505
• Molecular Formula: C31H36N4O7S2
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.20
• IUPAC Name: 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one
• SMILES: CCCOCCCCC(=O)Cc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(C)(=O)=O)o1
• InChI: InChI=1S/C31H36N4O7S2/c1-3-15-40-16-5-4-6-24(36)20-27-33-34-29(42-27)28(44(2,38)39)30-32-25-12-11-23(19-26(25)43-30)21-7-9-22(10-8-21)31(37)35-13-17-41-18-14-35/h7-12,19,28H,3-6,13-18,20H2,1-2H3
• InChIKey: YOMMRHMBSKJXNG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one?

The IUPAC name of 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one (CID 161314505) is 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one.

What is the SMILES notation for 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one?

The canonical SMILES for 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one is CCCOCCCCC(=O)Cc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(C)(=O)=O)o1.

What is the InChIKey of 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one?

The InChIKey is YOMMRHMBSKJXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7S2/c1-3-15-40-16-5-4-6-24(36)20-27-33-34-29(42-27)28(44(2,38)39)30-32-25-12-11-23(19-26(25)43-30)21-7-9-22(10-8-21)31(37)35-13-17-41-18-14-35/h7-12,19,28H,3-6,13-18,20H2,1-2H3.

What are the key properties of 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one?

1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one has a molecular weight of 640.78 g/mol, XLogP of 4.66, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one is sourced from PubChem (CID 161314505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).