2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide

C21H20FN3O3S — CID 10136455

IUPAC2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)sc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FN3O3S/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)
InChIKeyPLFFELVMVDRXOV-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.15
Rot. Bonds3

About 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide

2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide (PubChem CID 10136455) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
PubChem CID10136455
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)sc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FN3O3S/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)
InChIKeyPLFFELVMVDRXOV-UHFFFAOYSA-N
XLogP3.15
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide (CID 10136455) is 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide is O=C(Nc1ccc2[nH]c(=O)sc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is PLFFELVMVDRXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 10136455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).