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

C19H17N5OS2 — CID 142395914

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESc1csc(-c2ccc(-c3nccs3)c3oc(N4CC5CCC(C4)N5)nc23)n1
InChIInChI=1S/C19H17N5OS2/c1-2-12-10-24(9-11(1)22-12)19-23-15-13(17-20-5-7-26-17)3-4-14(16(15)25-19)18-21-6-8-27-18/h3-8,11-12,22H,1-2,9-10H2
InChIKeyMFMSYLJPLWMZJX-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.02
Rot. Bonds3

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

2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole (PubChem CID 142395914) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
PubChem CID142395914
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESc1csc(-c2ccc(-c3nccs3)c3oc(N4CC5CCC(C4)N5)nc23)n1
InChIInChI=1S/C19H17N5OS2/c1-2-12-10-24(9-11(1)22-12)19-23-15-13(17-20-5-7-26-17)3-4-14(16(15)25-19)18-21-6-8-27-18/h3-8,11-12,22H,1-2,9-10H2
InChIKeyMFMSYLJPLWMZJX-UHFFFAOYSA-N
XLogP4.02
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethanol
CID 142396576
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone
CID 142395980
3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191706
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
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
CID 142396092
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole
CID 142396289
1-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-1,1-difluoropropan-2-ol
CID 142396554
3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol
CID 142395901
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoro-N,N-dimethylacetamide
CID 142396243
carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 159483242
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
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole
CID 142396513

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole (CID 142395914) is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole is c1csc(-c2ccc(-c3nccs3)c3oc(N4CC5CCC(C4)N5)nc23)n1.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole?
The InChIKey is MFMSYLJPLWMZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-2-12-10-24(9-11(1)22-12)19-23-15-13(17-20-5-7-26-17)3-4-14(16(15)25-19)18-21-6-8-27-18/h3-8,11-12,22H,1-2,9-10H2.
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole?
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole has a molecular weight of 395.51 g/mol, XLogP of 4.02, 3 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)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 142395914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).