6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one

C30H36F3N3O3S — CID 19437812

About 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one

6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one (PubChem CID 19437812) has the molecular formula C30H36F3N3O3S and a molecular weight of 575.70 g/mol. Its IUPAC name is 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
• PubChem CID: 19437812
• Molecular Formula: C30H36F3N3O3S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.24
• IUPAC Name: 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1
• InChI: InChI=1S/C30H36F3N3O3S/c31-30(32,33)25-7-5-23(6-8-25)28(37)24-10-13-35(14-11-24)15-16-36-26-9-4-22(21-27(26)40-29(36)38)3-1-2-12-34-17-19-39-20-18-34/h4-9,21,24H,1-3,10-20H2
• InChIKey: KJMAJXJGXAUPIX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 54.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one?

The IUPAC name of 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one (CID 19437812) is 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one.

What is the SMILES notation for 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one?

The canonical SMILES for 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one is O=C(c1ccc(C(F)(F)F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1.

What is the InChIKey of 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one?

The InChIKey is KJMAJXJGXAUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O3S/c31-30(32,33)25-7-5-23(6-8-25)28(37)24-10-13-35(14-11-24)15-16-36-26-9-4-22(21-27(26)40-29(36)38)3-1-2-12-34-17-19-39-20-18-34/h4-9,21,24H,1-3,10-20H2.

What are the key properties of 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one?

6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one has a molecular weight of 575.70 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 19437812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).