4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one

C22H23FN4OS — CID 76901871

IUPAC4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one
SMILESO=C1CN(CCc2ccc(F)cn2)CCN1c1ccc2c3c(sc2c1)CNCC3
InChIInChI=1S/C22H23FN4OS/c23-15-1-2-16(25-12-15)6-8-26-9-10-27(22(28)14-26)17-3-4-18-19-5-7-24-13-21(19)29-20(18)11-17/h1-4,11-12,24H,5-10,13-14H2
InChIKeyPOUJFTAYJXCCNX-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.97
Rot. Bonds4

About 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one

4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one (PubChem CID 76901871) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one
PubChem CID76901871
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one
SMILESO=C1CN(CCc2ccc(F)cn2)CCN1c1ccc2c3c(sc2c1)CNCC3
InChIInChI=1S/C22H23FN4OS/c23-15-1-2-16(25-12-15)6-8-26-9-10-27(22(28)14-26)17-3-4-18-19-5-7-24-13-21(19)29-20(18)11-17/h1-4,11-12,24H,5-10,13-14H2
InChIKeyPOUJFTAYJXCCNX-UHFFFAOYSA-N
XLogP2.97
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one?
The IUPAC name of 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one (CID 76901871) is 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one.
What is the SMILES notation for 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one?
The canonical SMILES for 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one is O=C1CN(CCc2ccc(F)cn2)CCN1c1ccc2c3c(sc2c1)CNCC3.
What is the InChIKey of 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one?
The InChIKey is POUJFTAYJXCCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c23-15-1-2-16(25-12-15)6-8-26-9-10-27(22(28)14-26)17-3-4-18-19-5-7-24-13-21(19)29-20(18)11-17/h1-4,11-12,24H,5-10,13-14H2.
What are the key properties of 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one?
4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one has a molecular weight of 410.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-fluoro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)piperazin-2-one is sourced from PubChem (CID 76901871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).