2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one

C21H26FN3O3S — CID 59987742

IUPAC2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one
SMILESCn1ccc2c1C(=O)CN(CCCN1CCC(c3ccc(F)cc3)CC1)S2(=O)=O
InChIInChI=1S/C21H26FN3O3S/c1-23-12-9-20-21(23)19(26)15-25(29(20,27)28)11-2-10-24-13-7-17(8-14-24)16-3-5-18(22)6-4-16/h3-6,9,12,17H,2,7-8,10-11,13-15H2,1H3
InChIKeyDAOYTEJTDXSASN-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.62
Rot. Bonds5

About 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one

2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one (PubChem CID 59987742) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one
PubChem CID59987742
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one
SMILESCn1ccc2c1C(=O)CN(CCCN1CCC(c3ccc(F)cc3)CC1)S2(=O)=O
InChIInChI=1S/C21H26FN3O3S/c1-23-12-9-20-21(23)19(26)15-25(29(20,27)28)11-2-10-24-13-7-17(8-14-24)16-3-5-18(22)6-4-16/h3-6,9,12,17H,2,7-8,10-11,13-15H2,1H3
InChIKeyDAOYTEJTDXSASN-UHFFFAOYSA-N
XLogP2.62
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one (CID 59987742) is 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one is Cn1ccc2c1C(=O)CN(CCCN1CCC(c3ccc(F)cc3)CC1)S2(=O)=O.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one?
The InChIKey is DAOYTEJTDXSASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-23-12-9-20-21(23)19(26)15-25(29(20,27)28)11-2-10-24-13-7-17(8-14-24)16-3-5-18(22)6-4-16/h3-6,9,12,17H,2,7-8,10-11,13-15H2,1H3.
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one?
2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one has a molecular weight of 419.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-one is sourced from PubChem (CID 59987742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).