1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile

C23H28FN5O2S — CID 142581499

IUPAC1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCCS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C23H28FN5O2S/c1-3-32(31)29-12-10-28(11-13-29)22(30)19-15-26-20-5-4-17(24)14-18(20)21(19)27-8-6-23(2,16-25)7-9-27/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeySZJKKQSQOIRGPW-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.95
Rot. Bonds4

About 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile

1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile (PubChem CID 142581499) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
PubChem CID142581499
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC Name1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCCS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C23H28FN5O2S/c1-3-32(31)29-12-10-28(11-13-29)22(30)19-15-26-20-5-4-17(24)14-18(20)21(19)27-8-6-23(2,16-25)7-9-27/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeySZJKKQSQOIRGPW-UHFFFAOYSA-N
XLogP2.95
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile (CID 142581499) is 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile is CCS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1.
What is the InChIKey of 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is SZJKKQSQOIRGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-3-32(31)29-12-10-28(11-13-29)22(30)19-15-26-20-5-4-17(24)14-18(20)21(19)27-8-6-23(2,16-25)7-9-27/h4-5,14-15H,3,6-13H2,1-2H3.
What are the key properties of 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 457.58 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 142581499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).