(2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate

C18H18F5N3O2S — CID 58804992

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate
SMILESCNc1nc(CN2CCC(C)CC2)sc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H18F5N3O2S/c1-8-3-5-26(6-4-8)7-9-25-17(24-2)16(29-9)18(27)28-15-13(22)11(20)10(19)12(21)14(15)23/h8,24H,3-7H2,1-2H3
InChIKeyBIFPFPHYJVWXPF-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.33
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate (PubChem CID 58804992) has the molecular formula C18H18F5N3O2S and a molecular weight of 435.42 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate
PubChem CID58804992
Molecular FormulaC18H18F5N3O2S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate
SMILESCNc1nc(CN2CCC(C)CC2)sc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H18F5N3O2S/c1-8-3-5-26(6-4-8)7-9-25-17(24-2)16(29-9)18(27)28-15-13(22)11(20)10(19)12(21)14(15)23/h8,24H,3-7H2,1-2H3
InChIKeyBIFPFPHYJVWXPF-UHFFFAOYSA-N
XLogP4.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate (CID 58804992) is (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate is CNc1nc(CN2CCC(C)CC2)sc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is BIFPFPHYJVWXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2S/c1-8-3-5-26(6-4-8)7-9-25-17(24-2)16(29-9)18(27)28-15-13(22)11(20)10(19)12(21)14(15)23/h8,24H,3-7H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(methylamino)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58804992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).