2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C22H27ClN4OS — CID 57420825

IUPAC2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCc2nc(-c3ccccc3Cl)sc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C22H27ClN4OS/c23-18-7-2-1-6-17(18)22-24-19-8-9-25(14-20(19)29-22)15-21(28)27-12-10-26(11-13-27)16-4-3-5-16/h1-2,6-7,16H,3-5,8-15H2
InChIKeyXOAHAMKTVONLPQ-UHFFFAOYSA-N
MW431.01 g/mol
LogP3.52
Rot. Bonds4

About 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57420825) has the molecular formula C22H27ClN4OS and a molecular weight of 431.01 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57420825
Molecular FormulaC22H27ClN4OS
Molecular Weight431.01 g/mol
Exact Mass430.16
IUPAC Name2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCc2nc(-c3ccccc3Cl)sc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C22H27ClN4OS/c23-18-7-2-1-6-17(18)22-24-19-8-9-25(14-20(19)29-22)15-21(28)27-12-10-26(11-13-27)16-4-3-5-16/h1-2,6-7,16H,3-5,8-15H2
InChIKeyXOAHAMKTVONLPQ-UHFFFAOYSA-N
XLogP3.52
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.01
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57420825) is 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is O=C(CN1CCc2nc(-c3ccccc3Cl)sc2C1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is XOAHAMKTVONLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4OS/c23-18-7-2-1-6-17(18)22-24-19-8-9-25(14-20(19)29-22)15-21(28)27-12-10-26(11-13-27)16-4-3-5-16/h1-2,6-7,16H,3-5,8-15H2.
What are the key properties of 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 431.01 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57420825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).