ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone

C21H30FN5O2S — CID 142581238

IUPACethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone
SMILESCC.CS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCNCC2)CC1
InChIInChI=1S/C19H24FN5O2S.C2H6/c1-28(27)25-10-8-24(9-11-25)19(26)16-13-22-17-3-2-14(20)12-15(17)18(16)23-6-4-21-5-7-23;1-2/h2-3,12-13,21H,4-11H2,1H3;1-2H3
InChIKeyBNOIYCVKYAKODD-UHFFFAOYSA-N
MW435.57 g/mol
LogP1.86
Rot. Bonds3

About ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone

ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone (PubChem CID 142581238) has the molecular formula C21H30FN5O2S and a molecular weight of 435.57 g/mol. Its IUPAC name is ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone.

Molecular Properties

Compound Nameethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone
PubChem CID142581238
Molecular FormulaC21H30FN5O2S
Molecular Weight435.57 g/mol
Exact Mass435.21
IUPAC Nameethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone
SMILESCC.CS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCNCC2)CC1
InChIInChI=1S/C19H24FN5O2S.C2H6/c1-28(27)25-10-8-24(9-11-25)19(26)16-13-22-17-3-2-14(20)12-15(17)18(16)23-6-4-21-5-7-23;1-2/h2-3,12-13,21H,4-11H2,1H3;1-2H3
InChIKeyBNOIYCVKYAKODD-UHFFFAOYSA-N
XLogP1.86
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile
CID 142581270
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581499
1-[6-fluoro-3-(piperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581187
cyclopropyl-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581534
[4-[4-(3-azaspiro[5.5]undecan-3-yl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 142581654
1-[6-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-4-yl]piperidine-4-carboxamide
CID 53333806
[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 174205767
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 142581622
cyclopropyl-[4-[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581260
(Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile
CID 142581226
[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 142581621
2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile
CID 142581516

Frequently Asked Questions

What is the IUPAC name of ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone?
The IUPAC name of ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone (CID 142581238) is ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone.
What is the SMILES notation for ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone?
The canonical SMILES for ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone is CC.CS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCNCC2)CC1.
What is the InChIKey of ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone?
The InChIKey is BNOIYCVKYAKODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2S.C2H6/c1-28(27)25-10-8-24(9-11-25)19(26)16-13-22-17-3-2-14(20)12-15(17)18(16)23-6-4-21-5-7-23;1-2/h2-3,12-13,21H,4-11H2,1H3;1-2H3.
What are the key properties of ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone?
ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone has a molecular weight of 435.57 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone is sourced from PubChem (CID 142581238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).