[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol

C26H33ClFN3O2S — CID 22398746

IUPAC[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCCc4nccs4)CC3)c2c1
InChIInChI=1S/C26H33ClFN3O2S/c1-33-19-5-6-23-20(16-19)25(21(27)17-30-23)22(28)7-8-26(18-32)9-13-31(14-10-26)12-3-2-4-24-29-11-15-34-24/h5-6,11,15-17,22,32H,2-4,7-10,12-14,18H2,1H3
InChIKeyOPIIHNSXVSOGRA-UHFFFAOYSA-N
MW506.09 g/mol
LogP6.24
Rot. Bonds11

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol (PubChem CID 22398746) has the molecular formula C26H33ClFN3O2S and a molecular weight of 506.09 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol
PubChem CID22398746
Molecular FormulaC26H33ClFN3O2S
Molecular Weight506.09 g/mol
Exact Mass505.20
IUPAC Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCCc4nccs4)CC3)c2c1
InChIInChI=1S/C26H33ClFN3O2S/c1-33-19-5-6-23-20(16-19)25(21(27)17-30-23)22(28)7-8-26(18-32)9-13-31(14-10-26)12-3-2-4-24-29-11-15-34-24/h5-6,11,15-17,22,32H,2-4,7-10,12-14,18H2,1H3
InChIKeyOPIIHNSXVSOGRA-UHFFFAOYSA-N
XLogP6.24
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol
CID 20797691
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol
CID 20796650
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol
CID 22470390
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol
CID 22468691
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-3-ylpropyl)piperidin-4-yl]methanol
CID 22471090
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 22470225
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22469992
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 22470125
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22469676
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
CID 22469112
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(cyclopentylmethyl)piperidin-4-yl]methanol
CID 22469941
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22469534

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol (CID 22398746) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCCc4nccs4)CC3)c2c1.
What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol?
The InChIKey is OPIIHNSXVSOGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN3O2S/c1-33-19-5-6-23-20(16-19)25(21(27)17-30-23)22(28)7-8-26(18-32)9-13-31(14-10-26)12-3-2-4-24-29-11-15-34-24/h5-6,11,15-17,22,32H,2-4,7-10,12-14,18H2,1H3.
What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol?
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol has a molecular weight of 506.09 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22398746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).