[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone

C25H28FN5OS2 — CID 174205767

IUPAC[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
SMILESCSN1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCN(Sc3ccccc3)CC2)CC1
InChIInChI=1S/C25H28FN5OS2/c1-33-30-13-11-29(12-14-30)25(32)22-18-27-23-8-7-19(26)17-21(23)24(22)28-9-15-31(16-10-28)34-20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
InChIKeyOQQLQXSSUYZKEY-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.24
Rot. Bonds5

About [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone

[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone (PubChem CID 174205767) has the molecular formula C25H28FN5OS2 and a molecular weight of 497.67 g/mol. Its IUPAC name is [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
PubChem CID174205767
Molecular FormulaC25H28FN5OS2
Molecular Weight497.67 g/mol
Exact Mass497.17
IUPAC Name[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
SMILESCSN1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCN(Sc3ccccc3)CC2)CC1
InChIInChI=1S/C25H28FN5OS2/c1-33-30-13-11-29(12-14-30)25(32)22-18-27-23-8-7-19(26)17-21(23)24(22)28-9-15-31(16-10-28)34-20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
InChIKeyOQQLQXSSUYZKEY-UHFFFAOYSA-N
XLogP4.24
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[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
[6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride
CID 126851117
cyclopropyl-[4-[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581260
1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 174205260
1-[6-fluoro-3-(piperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581187
[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 151062239
ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone
CID 142581238
1-[6-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-4-yl]piperidine-4-carboxamide
CID 53333806
[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 155092572
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 142581622
cyclopropyl-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581534

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone?
The IUPAC name of [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone (CID 174205767) is [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone?
The canonical SMILES for [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone is CSN1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCN(Sc3ccccc3)CC2)CC1.
What is the InChIKey of [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone?
The InChIKey is OQQLQXSSUYZKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5OS2/c1-33-30-13-11-29(12-14-30)25(32)22-18-27-23-8-7-19(26)17-21(23)24(22)28-9-15-31(16-10-28)34-20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3.
What are the key properties of [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone?
[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone has a molecular weight of 497.67 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone is sourced from PubChem (CID 174205767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).