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

C18H23F2N3OS — CID 56709351

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCc1ncc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)s1
InChIInChI=1S/C18H23F2N3OS/c1-13-21-9-16(25-13)12-22-5-6-23(15(11-22)4-7-24)10-14-2-3-17(19)18(20)8-14/h2-3,8-9,15,24H,4-7,10-12H2,1H3
InChIKeyKKEVPAMMRYIDRH-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.80
Rot. Bonds6

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

2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 56709351) has the molecular formula C18H23F2N3OS and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
PubChem CID56709351
Molecular FormulaC18H23F2N3OS
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCc1ncc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)s1
InChIInChI=1S/C18H23F2N3OS/c1-13-21-9-16(25-13)12-22-5-6-23(15(11-22)4-7-24)10-14-2-3-17(19)18(20)8-14/h2-3,8-9,15,24H,4-7,10-12H2,1H3
InChIKeyKKEVPAMMRYIDRH-UHFFFAOYSA-N
XLogP2.80
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol (CID 56709351) is 2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol is Cc1ncc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)s1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is KKEVPAMMRYIDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3OS/c1-13-21-9-16(25-13)12-22-5-6-23(15(11-22)4-7-24)10-14-2-3-17(19)18(20)8-14/h2-3,8-9,15,24H,4-7,10-12H2,1H3.
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol?
2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 367.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 56709351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).