[1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid

C21H28FN3O2S — CID 67426470

IUPAC[1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1CCN(Cc2cnc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C21H28FN3O2S/c1-21(2,3)18(24-20(26)27)14-8-10-25(11-9-14)13-15-12-23-19(28-15)16-6-4-5-7-17(16)22/h4-7,12,14,18,24H,8-11,13H2,1-3H3,(H,26,27)
InChIKeyLZKMGMJBEPLSDK-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.84
Rot. Bonds5

About [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid

[1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 67426470) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID67426470
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name[1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1CCN(Cc2cnc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C21H28FN3O2S/c1-21(2,3)18(24-20(26)27)14-8-10-25(11-9-14)13-15-12-23-19(28-15)16-6-4-5-7-17(16)22/h4-7,12,14,18,24H,8-11,13H2,1-3H3,(H,26,27)
InChIKeyLZKMGMJBEPLSDK-UHFFFAOYSA-N
XLogP4.84
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid (CID 67426470) is [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1CCN(Cc2cnc(-c3ccccc3F)s2)CC1.
What is the InChIKey of [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is LZKMGMJBEPLSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-21(2,3)18(24-20(26)27)14-8-10-25(11-9-14)13-15-12-23-19(28-15)16-6-4-5-7-17(16)22/h4-7,12,14,18,24H,8-11,13H2,1-3H3,(H,26,27).
What are the key properties of [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 405.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 67426470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).