1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile

C22H25F2N5OS — CID 174205260

IUPAC1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCSN1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C22H25F2N5OS/c1-22(14-25)3-5-27(6-4-22)20-15-11-17(23)18(24)12-19(15)26-13-16(20)21(30)28-7-9-29(31-2)10-8-28/h11-13H,3-10H2,1-2H3
InChIKeyZUWYESSSIAMJBE-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.68
Rot. Bonds3

About 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile

1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile (PubChem CID 174205260) has the molecular formula C22H25F2N5OS and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
PubChem CID174205260
Molecular FormulaC22H25F2N5OS
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCSN1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C22H25F2N5OS/c1-22(14-25)3-5-27(6-4-22)20-15-11-17(23)18(24)12-19(15)26-13-16(20)21(30)28-7-9-29(31-2)10-8-28/h11-13H,3-10H2,1-2H3
InChIKeyZUWYESSSIAMJBE-UHFFFAOYSA-N
XLogP3.68
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.68
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

1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581200
2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile
CID 142581516
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
1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581596
[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 174205767
4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
CID 150013898
[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 142581621
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581550
1-[3-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-6,8-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581184
1-[5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]thieno[2,3-b]pyridin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581573
[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 160790904

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile (CID 174205260) is 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile is CSN1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(C)(C#N)CC2)CC1.
What is the InChIKey of 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is ZUWYESSSIAMJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5OS/c1-22(14-25)3-5-27(6-4-22)20-15-11-17(23)18(24)12-19(15)26-13-16(20)21(30)28-7-9-29(31-2)10-8-28/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 445.54 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 174205260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).