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

C29H36FN3O3S — CID 15228924

IUPAC3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIInChI=1S/C29H36FN3O3S/c30-25-7-5-23(6-8-25)28(34)24-10-13-32(14-11-24)15-16-33-26-9-4-22(21-27(26)37-29(33)35)3-1-2-12-31-17-19-36-20-18-31/h4-9,21,24H,1-3,10-20H2
InChIKeyNSPAPURIGJZYJN-UHFFFAOYSA-N
MW525.69 g/mol
LogP4.45
Rot. Bonds10

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

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one (PubChem CID 15228924) has the molecular formula C29H36FN3O3S and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one
PubChem CID15228924
Molecular FormulaC29H36FN3O3S
Molecular Weight525.69 g/mol
Exact Mass525.25
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIInChI=1S/C29H36FN3O3S/c30-25-7-5-23(6-8-25)28(34)24-10-13-32(14-11-24)15-16-33-26-9-4-22(21-27(26)37-29(33)35)3-1-2-12-31-17-19-36-20-18-31/h4-9,21,24H,1-3,10-20H2
InChIKeyNSPAPURIGJZYJN-UHFFFAOYSA-N
XLogP4.45
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one (CID 15228924) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one is O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one?
The InChIKey is NSPAPURIGJZYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3S/c30-25-7-5-23(6-8-25)28(34)24-10-13-32(14-11-24)15-16-33-26-9-4-22(21-27(26)37-29(33)35)3-1-2-12-31-17-19-36-20-18-31/h4-9,21,24H,1-3,10-20H2.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one?
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one has a molecular weight of 525.69 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(4-morpholin-4-ylbutyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 15228924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).