8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline

C19H27N3O2S — CID 68873861

IUPAC8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline
SMILESCc1ccc2cccc(N3CCN(C4CCS(O)(O)CC4)CC3)c2n1
InChIInChI=1S/C19H27N3O2S/c1-15-5-6-16-3-2-4-18(19(16)20-15)22-11-9-21(10-12-22)17-7-13-25(23,24)14-8-17/h2-6,17,23-24H,7-14H2,1H3
InChIKeyZWCKULAMOJUEFL-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.58
Rot. Bonds2

About 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline

8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline (PubChem CID 68873861) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline
PubChem CID68873861
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline
SMILESCc1ccc2cccc(N3CCN(C4CCS(O)(O)CC4)CC3)c2n1
InChIInChI=1S/C19H27N3O2S/c1-15-5-6-16-3-2-4-18(19(16)20-15)22-11-9-21(10-12-22)17-7-13-25(23,24)14-8-17/h2-6,17,23-24H,7-14H2,1H3
InChIKeyZWCKULAMOJUEFL-UHFFFAOYSA-N
XLogP3.58
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylquinolin-8-yl)piperidin-4-amine
CID 167019994
2-fluoro-8-[4-[4-(2-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline;hydrochloride
CID 141191292
2-fluoro-8-[4-[4-(5-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline
CID 141191461
2-methyl-8-pyrrol-1-ylquinoline
CID 62952599
8-(4-cyclopropylpiperazin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740243
1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one
CID 15541847
3-(4-cyclopropylpiperazin-1-yl)-2-methylaniline
CID 55147181
CID 6371660
CID 6371660
CID 66916636
CID 66916636
8-(4-methylpiperazin-1-yl)quinoline
CID 20701166
(1R)-1-[2-(4-cyclopentylpiperazin-1-yl)phenyl]propan-1-ol
CID 103960071
1-[2-(4-cyclopentylpiperazin-1-yl)phenyl]propan-1-ol
CID 115995985

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline?
The IUPAC name of 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline (CID 68873861) is 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline.
What is the SMILES notation for 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline?
The canonical SMILES for 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline is Cc1ccc2cccc(N3CCN(C4CCS(O)(O)CC4)CC3)c2n1.
What is the InChIKey of 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline?
The InChIKey is ZWCKULAMOJUEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-15-5-6-16-3-2-4-18(19(16)20-15)22-11-9-21(10-12-22)17-7-13-25(23,24)14-8-17/h2-6,17,23-24H,7-14H2,1H3.
What are the key properties of 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline?
8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline has a molecular weight of 361.51 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,1-dihydroxythian-4-yl)piperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 68873861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).