(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole

C22H22N2OS — CID 141153446

IUPAC(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole
SMILESc1ccc2c(c1)O[C@@H](c1cc3ccccc3s1)N2C1CN2CCC1CC2
InChIInChI=1S/C22H22N2OS/c1-4-8-20-16(5-1)13-21(26-20)22-24(17-6-2-3-7-19(17)25-22)18-14-23-11-9-15(18)10-12-23/h1-8,13,15,18,22H,9-12,14H2/t18?,22-/m0/s1
InChIKeyRYLUJWRQNPKVHB-YSYXNDDBSA-N
MW362.50 g/mol
LogP4.89
Rot. Bonds2

About (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole

(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole (PubChem CID 141153446) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole.

Molecular Properties

Compound Name(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole
PubChem CID141153446
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole
SMILESc1ccc2c(c1)O[C@@H](c1cc3ccccc3s1)N2C1CN2CCC1CC2
InChIInChI=1S/C22H22N2OS/c1-4-8-20-16(5-1)13-21(26-20)22-24(17-6-2-3-7-19(17)25-22)18-14-23-11-9-15(18)10-12-23/h1-8,13,15,18,22H,9-12,14H2/t18?,22-/m0/s1
InChIKeyRYLUJWRQNPKVHB-YSYXNDDBSA-N
XLogP4.89
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole?
The IUPAC name of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole (CID 141153446) is (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole.
What is the SMILES notation for (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole?
The canonical SMILES for (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole is c1ccc2c(c1)O[C@@H](c1cc3ccccc3s1)N2C1CN2CCC1CC2.
What is the InChIKey of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole?
The InChIKey is RYLUJWRQNPKVHB-YSYXNDDBSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-4-8-20-16(5-1)13-21(26-20)22-24(17-6-2-3-7-19(17)25-22)18-14-23-11-9-15(18)10-12-23/h1-8,13,15,18,22H,9-12,14H2/t18?,22-/m0/s1.
What are the key properties of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole?
(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole has a molecular weight of 362.50 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole is sourced from PubChem (CID 141153446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).