2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

C19H20N4O3S — CID 142395967

IUPAC2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESc1csc(-c2ccc(O[C@@H]3CCOC3)c3nc(N4CC5CC(C4)N5)oc23)n1
InChIInChI=1S/C19H20N4O3S/c1-2-15(25-13-3-5-24-10-13)16-17(14(1)18-20-4-6-27-18)26-19(22-16)23-8-11-7-12(9-23)21-11/h1-2,4,6,11-13,21H,3,5,7-10H2/t11?,12?,13-/m1/s1
InChIKeyCRQPOOMDDKZMQF-WXRRBKDZSA-N
MW384.46 g/mol
LogP2.67
Rot. Bonds4

About 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (PubChem CID 142395967) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
PubChem CID142395967
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESc1csc(-c2ccc(O[C@@H]3CCOC3)c3nc(N4CC5CC(C4)N5)oc23)n1
InChIInChI=1S/C19H20N4O3S/c1-2-15(25-13-3-5-24-10-13)16-17(14(1)18-20-4-6-27-18)26-19(22-16)23-8-11-7-12(9-23)21-11/h1-2,4,6,11-13,21H,3,5,7-10H2/t11?,12?,13-/m1/s1
InChIKeyCRQPOOMDDKZMQF-WXRRBKDZSA-N
XLogP2.67
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (CID 142395967) is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is c1csc(-c2ccc(O[C@@H]3CCOC3)c3nc(N4CC5CC(C4)N5)oc23)n1.
What is the InChIKey of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The InChIKey is CRQPOOMDDKZMQF-WXRRBKDZSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-2-15(25-13-3-5-24-10-13)16-17(14(1)18-20-4-6-27-18)26-19(22-16)23-8-11-7-12(9-23)21-11/h1-2,4,6,11-13,21H,3,5,7-10H2/t11?,12?,13-/m1/s1.
What are the key properties of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole has a molecular weight of 384.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 142395967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).