(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate

C18H20F2N3O2S+ — CID 25006201

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3cc(F)ccc3F)(CC1)CC2
InChIInChI=1S/C18H19F2N3O2S/c1-23-7-4-18(5-8-23,6-9-23)25-17(24)22-16-15(26-11-21-16)13-10-12(19)2-3-14(13)20/h2-3,10-11H,4-9H2,1H3/p+1
InChIKeyTXIOGTDICBCIQB-UHFFFAOYSA-O
MW380.44 g/mol
LogP4.02
Rot. Bonds3

About (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate

(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate (PubChem CID 25006201) has the molecular formula C18H20F2N3O2S+ and a molecular weight of 380.44 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate
PubChem CID25006201
Molecular FormulaC18H20F2N3O2S+
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3cc(F)ccc3F)(CC1)CC2
InChIInChI=1S/C18H19F2N3O2S/c1-23-7-4-18(5-8-23,6-9-23)25-17(24)22-16-15(26-11-21-16)13-10-12(19)2-3-14(13)20/h2-3,10-11H,4-9H2,1H3/p+1
InChIKeyTXIOGTDICBCIQB-UHFFFAOYSA-O
XLogP4.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate (CID 25006201) is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate is C[N+]12CCC(OC(=O)Nc3ncsc3-c3cc(F)ccc3F)(CC1)CC2.
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
The InChIKey is TXIOGTDICBCIQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19F2N3O2S/c1-23-7-4-18(5-8-23,6-9-23)25-17(24)22-16-15(26-11-21-16)13-10-12(19)2-3-14(13)20/h2-3,10-11H,4-9H2,1H3/p+1.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate has a molecular weight of 380.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 25006201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).