2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride

C22H33ClN2OS — CID 87312495

IUPAC2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(-c2csc(CN3CCCC3)n2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C22H32N2OS.ClH/c1-21(2,3)16-11-15(12-17(20(16)25)22(4,5)6)18-14-26-19(23-18)13-24-9-7-8-10-24;/h11-12,14,25H,7-10,13H2,1-6H3;1H
InChIKeyJNQXAVWKJFCVML-UHFFFAOYSA-N
MW409.04 g/mol
LogP6.13
Rot. Bonds3

About 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride

2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride (PubChem CID 87312495) has the molecular formula C22H33ClN2OS and a molecular weight of 409.04 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
PubChem CID87312495
Molecular FormulaC22H33ClN2OS
Molecular Weight409.04 g/mol
Exact Mass408.20
IUPAC Name2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(-c2csc(CN3CCCC3)n2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C22H32N2OS.ClH/c1-21(2,3)16-11-15(12-17(20(16)25)22(4,5)6)18-14-26-19(23-18)13-24-9-7-8-10-24;/h11-12,14,25H,7-10,13H2,1-6H3;1H
InChIKeyJNQXAVWKJFCVML-UHFFFAOYSA-N
XLogP6.13
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.04
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride (CID 87312495) is 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride is CC(C)(C)c1cc(-c2csc(CN3CCCC3)n2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride?
The InChIKey is JNQXAVWKJFCVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2OS.ClH/c1-21(2,3)16-11-15(12-17(20(16)25)22(4,5)6)18-14-26-19(23-18)13-24-9-7-8-10-24;/h11-12,14,25H,7-10,13H2,1-6H3;1H.
What are the key properties of 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride?
2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride has a molecular weight of 409.04 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride is sourced from PubChem (CID 87312495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).