[2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol

C21H21F2N3OS — CID 110220734

IUPAC[2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol
SMILESOC(c1nccs1)c1ccccc1N1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H21F2N3OS/c22-16-11-15(12-17(23)13-16)14-25-6-8-26(9-7-25)19-4-2-1-3-18(19)20(27)21-24-5-10-28-21/h1-5,10-13,20,27H,6-9,14H2
InChIKeyQZQFTDQORQGQAK-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.83
Rot. Bonds5

About [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol

[2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol (PubChem CID 110220734) has the molecular formula C21H21F2N3OS and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name[2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol
PubChem CID110220734
Molecular FormulaC21H21F2N3OS
Molecular Weight401.48 g/mol
Exact Mass401.14
IUPAC Name[2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol
SMILESOC(c1nccs1)c1ccccc1N1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H21F2N3OS/c22-16-11-15(12-17(23)13-16)14-25-6-8-26(9-7-25)19-4-2-1-3-18(19)20(27)21-24-5-10-28-21/h1-5,10-13,20,27H,6-9,14H2
InChIKeyQZQFTDQORQGQAK-UHFFFAOYSA-N
XLogP3.83
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol?
The IUPAC name of [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol (CID 110220734) is [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol.
What is the SMILES notation for [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol?
The canonical SMILES for [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol is OC(c1nccs1)c1ccccc1N1CCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol?
The InChIKey is QZQFTDQORQGQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3OS/c22-16-11-15(12-17(23)13-16)14-25-6-8-26(9-7-25)19-4-2-1-3-18(19)20(27)21-24-5-10-28-21/h1-5,10-13,20,27H,6-9,14H2.
What are the key properties of [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol?
[2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol has a molecular weight of 401.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 110220734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).