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

C30H36F3N3O3S — CID 19437812

IUPAC6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIInChI=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
InChIKeyKJMAJXJGXAUPIX-UHFFFAOYSA-N
MW575.70 g/mol
LogP5.33
Rot. Bonds10

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 Name6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
PubChem CID19437812
Molecular FormulaC30H36F3N3O3S
Molecular Weight575.70 g/mol
Exact Mass575.24
IUPAC Name6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIInChI=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
InChIKeyKJMAJXJGXAUPIX-UHFFFAOYSA-N
XLogP5.33
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).