(3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone

C25H28FN3O2S — CID 167680800

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CC(C2)[C@@H](C)C1CCc1nc2ccc(F)cc2s1
InChIInChI=1S/C25H28FN3O2S/c1-4-31-21-9-5-14(2)27-24(21)25(30)29-18-11-16(12-18)15(3)20(29)8-10-23-28-19-7-6-17(26)13-22(19)32-23/h5-7,9,13,15-16,18,20H,4,8,10-12H2,1-3H3/t15-,16?,18?,20?/m1/s1
InChIKeyVMYZTOFUZBWKTI-KDTLAKCVSA-N
MW453.58 g/mol
LogP5.41
Rot. Bonds6

About (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone

(3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone (PubChem CID 167680800) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone
PubChem CID167680800
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CC(C2)[C@@H](C)C1CCc1nc2ccc(F)cc2s1
InChIInChI=1S/C25H28FN3O2S/c1-4-31-21-9-5-14(2)27-24(21)25(30)29-18-11-16(12-18)15(3)20(29)8-10-23-28-19-7-6-17(26)13-22(19)32-23/h5-7,9,13,15-16,18,20H,4,8,10-12H2,1-3H3/t15-,16?,18?,20?/m1/s1
InChIKeyVMYZTOFUZBWKTI-KDTLAKCVSA-N
XLogP5.41
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 167642404
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate
CID 90606563
[5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone
CID 167549383
(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
CID 142567196
(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157197433
(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 86270574
(6-fluoro-1,3-benzothiazol-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 110488584
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572
2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570551
N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine
CID 79148219
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole
CID 67808886

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone (CID 167680800) is (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The canonical SMILES for (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone is CCOc1ccc(C)nc1C(=O)N1C2CC(C2)[C@@H](C)C1CCc1nc2ccc(F)cc2s1.
What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The InChIKey is VMYZTOFUZBWKTI-KDTLAKCVSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-4-31-21-9-5-14(2)27-24(21)25(30)29-18-11-16(12-18)15(3)20(29)8-10-23-28-19-7-6-17(26)13-22(19)32-23/h5-7,9,13,15-16,18,20H,4,8,10-12H2,1-3H3/t15-,16?,18?,20?/m1/s1.
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
(3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone has a molecular weight of 453.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone is sourced from PubChem (CID 167680800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).