(4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone

C31H32N4O2S — CID 57400482

IUPAC(4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
SMILESO=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCC(O)CC1
InChIInChI=1S/C31H32N4O2S/c36-27-12-17-35(18-13-27)31(37)25-8-6-22(7-9-25)29(28-5-1-3-24-4-2-14-32-30(24)28)23-10-15-34(16-11-23)19-26-20-38-21-33-26/h1-9,14,20-21,27,36H,10-13,15-19H2
InChIKeyBXROQSXLYZDORH-UHFFFAOYSA-N
MW524.69 g/mol
LogP5.39
Rot. Bonds5

About (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone

(4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone (PubChem CID 57400482) has the molecular formula C31H32N4O2S and a molecular weight of 524.69 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
PubChem CID57400482
Molecular FormulaC31H32N4O2S
Molecular Weight524.69 g/mol
Exact Mass524.22
IUPAC Name(4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
SMILESO=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCC(O)CC1
InChIInChI=1S/C31H32N4O2S/c36-27-12-17-35(18-13-27)31(37)25-8-6-22(7-9-25)29(28-5-1-3-24-4-2-14-32-30(24)28)23-10-15-34(16-11-23)19-26-20-38-21-33-26/h1-9,14,20-21,27,36H,10-13,15-19H2
InChIKeyBXROQSXLYZDORH-UHFFFAOYSA-N
XLogP5.39
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone (CID 57400482) is (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone is O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCC(O)CC1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
The InChIKey is BXROQSXLYZDORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2S/c36-27-12-17-35(18-13-27)31(37)25-8-6-22(7-9-25)29(28-5-1-3-24-4-2-14-32-30(24)28)23-10-15-34(16-11-23)19-26-20-38-21-33-26/h1-9,14,20-21,27,36H,10-13,15-19H2.
What are the key properties of (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
(4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone has a molecular weight of 524.69 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone is sourced from PubChem (CID 57400482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).