2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

C21H25N5O2S — CID 142396555

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESc1csc(-c2cc(CN3CCOCC3)cc3nc(N4CC5CCC(C4)N5)oc23)n1
InChIInChI=1S/C21H25N5O2S/c1-2-16-13-26(12-15(1)23-16)21-24-18-10-14(11-25-4-6-27-7-5-25)9-17(19(18)28-21)20-22-3-8-29-20/h3,8-10,15-16,23H,1-2,4-7,11-13H2
InChIKeyCQUZRZQVWJYNEX-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.72
Rot. Bonds4

About 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (PubChem CID 142396555) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
PubChem CID142396555
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESc1csc(-c2cc(CN3CCOCC3)cc3nc(N4CC5CCC(C4)N5)oc23)n1
InChIInChI=1S/C21H25N5O2S/c1-2-16-13-26(12-15(1)23-16)21-24-18-10-14(11-25-4-6-27-7-5-25)9-17(19(18)28-21)20-22-3-8-29-20/h3,8-10,15-16,23H,1-2,4-7,11-13H2
InChIKeyCQUZRZQVWJYNEX-UHFFFAOYSA-N
XLogP2.72
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (CID 142396555) is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is c1csc(-c2cc(CN3CCOCC3)cc3nc(N4CC5CCC(C4)N5)oc23)n1.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The InChIKey is CQUZRZQVWJYNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-2-16-13-26(12-15(1)23-16)21-24-18-10-14(11-25-4-6-27-7-5-25)9-17(19(18)28-21)20-22-3-8-29-20/h3,8-10,15-16,23H,1-2,4-7,11-13H2.
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole has a molecular weight of 411.53 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 142396555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).