2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile

C22H26FN5OS — CID 142581516

IUPAC2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile
SMILESCSN1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CC#N)CC2)CC1
InChIInChI=1S/C22H26FN5OS/c1-30-28-12-10-27(11-13-28)22(29)19-15-25-20-3-2-17(23)14-18(20)21(19)26-8-5-16(4-7-24)6-9-26/h2-3,14-16H,4-6,8-13H2,1H3
InChIKeyXBXXHWVTBXTONE-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.54
Rot. Bonds4

About 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile

2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile (PubChem CID 142581516) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile
PubChem CID142581516
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile
SMILESCSN1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CC#N)CC2)CC1
InChIInChI=1S/C22H26FN5OS/c1-30-28-12-10-27(11-13-28)22(29)19-15-25-20-3-2-17(23)14-18(20)21(19)26-8-5-16(4-7-24)6-9-26/h2-3,14-16H,4-6,8-13H2,1H3
InChIKeyXBXXHWVTBXTONE-UHFFFAOYSA-N
XLogP3.54
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 174205767
[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 142581621
1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 174205260
[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 151062239
1-[6-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-4-yl]piperidine-4-carboxamide
CID 53333806
1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581596
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581499
4-[4-(4-cyano-4-methylpiperidin-1-yl)-6-fluoroquinoline-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 142581619
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
(E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile
CID 142581270
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 142581622

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile (CID 142581516) is 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile is CSN1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CC#N)CC2)CC1.
What is the InChIKey of 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile?
The InChIKey is XBXXHWVTBXTONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-30-28-12-10-27(11-13-28)22(29)19-15-25-20-3-2-17(23)14-18(20)21(19)26-8-5-16(4-7-24)6-9-26/h2-3,14-16H,4-6,8-13H2,1H3.
What are the key properties of 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile?
2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile has a molecular weight of 427.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 142581516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).