1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide

C19H20ClFN4O3S — CID 118407981

IUPAC1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC(F)(C(N)=O)CC3)cc2CS1(=O)=O
InChIInChI=1S/C19H20ClFN4O3S/c1-24-16-3-2-12(8-13(16)11-29(24,27)28)14-9-23-10-15(20)17(14)25-6-4-19(21,5-7-25)18(22)26/h2-3,8-10H,4-7,11H2,1H3,(H2,22,26)
InChIKeyFAEBTRHXIXXMNR-UHFFFAOYSA-N
MW438.91 g/mol
LogP2.48
Rot. Bonds3

About 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide

1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide (PubChem CID 118407981) has the molecular formula C19H20ClFN4O3S and a molecular weight of 438.91 g/mol. Its IUPAC name is 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
PubChem CID118407981
Molecular FormulaC19H20ClFN4O3S
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC Name1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC(F)(C(N)=O)CC3)cc2CS1(=O)=O
InChIInChI=1S/C19H20ClFN4O3S/c1-24-16-3-2-12(8-13(16)11-29(24,27)28)14-9-23-10-15(20)17(14)25-6-4-19(21,5-7-25)18(22)26/h2-3,8-10H,4-7,11H2,1H3,(H2,22,26)
InChIKeyFAEBTRHXIXXMNR-UHFFFAOYSA-N
XLogP2.48
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide (CID 118407981) is 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide is CN1c2ccc(-c3cncc(Cl)c3N3CCC(F)(C(N)=O)CC3)cc2CS1(=O)=O.
What is the InChIKey of 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The InChIKey is FAEBTRHXIXXMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3S/c1-24-16-3-2-12(8-13(16)11-29(24,27)28)14-9-23-10-15(20)17(14)25-6-4-19(21,5-7-25)18(22)26/h2-3,8-10H,4-7,11H2,1H3,(H2,22,26).
What are the key properties of 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide has a molecular weight of 438.91 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide is sourced from PubChem (CID 118407981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).