[1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid

C17H19F2N3O2S — CID 66989419

IUPAC[1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(Cc2cnc(-c3c(F)cccc3F)s2)CC1
InChIInChI=1S/C17H19F2N3O2S/c1-21(17(23)24)11-5-7-22(8-6-11)10-12-9-20-16(25-12)15-13(18)3-2-4-14(15)19/h2-4,9,11H,5-8,10H2,1H3,(H,23,24)
InChIKeyDUFCMIJDPLZUHJ-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.66
Rot. Bonds4

About [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid

[1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid (PubChem CID 66989419) has the molecular formula C17H19F2N3O2S and a molecular weight of 367.42 g/mol. Its IUPAC name is [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid
PubChem CID66989419
Molecular FormulaC17H19F2N3O2S
Molecular Weight367.42 g/mol
Exact Mass367.12
IUPAC Name[1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(Cc2cnc(-c3c(F)cccc3F)s2)CC1
InChIInChI=1S/C17H19F2N3O2S/c1-21(17(23)24)11-5-7-22(8-6-11)10-12-9-20-16(25-12)15-13(18)3-2-4-14(15)19/h2-4,9,11H,5-8,10H2,1H3,(H,23,24)
InChIKeyDUFCMIJDPLZUHJ-UHFFFAOYSA-N
XLogP3.66
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid?
The IUPAC name of [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid (CID 66989419) is [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid?
The canonical SMILES for [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid is CN(C(=O)O)C1CCN(Cc2cnc(-c3c(F)cccc3F)s2)CC1.
What is the InChIKey of [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid?
The InChIKey is DUFCMIJDPLZUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2S/c1-21(17(23)24)11-5-7-22(8-6-11)10-12-9-20-16(25-12)15-13(18)3-2-4-14(15)19/h2-4,9,11H,5-8,10H2,1H3,(H,23,24).
What are the key properties of [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid?
[1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid has a molecular weight of 367.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 66989419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).