2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole

C22H23F3N4O3S — CID 142396664

IUPAC2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole
SMILESCOC1(COC(c2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N4O3S/c1-30-21(4-5-21)11-31-18(22(23,24)25)14-2-3-15(19-26-6-7-33-19)17-16(14)28-20(32-17)29-9-12-8-13(10-29)27-12/h2-3,6-7,12-13,18,27H,4-5,8-11H2,1H3
InChIKeyPPKAYLOVSRTUCJ-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.30
Rot. Bonds7

About 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole (PubChem CID 142396664) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole
PubChem CID142396664
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole
SMILESCOC1(COC(c2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N4O3S/c1-30-21(4-5-21)11-31-18(22(23,24)25)14-2-3-15(19-26-6-7-33-19)17-16(14)28-20(32-17)29-9-12-8-13(10-29)27-12/h2-3,6-7,12-13,18,27H,4-5,8-11H2,1H3
InChIKeyPPKAYLOVSRTUCJ-UHFFFAOYSA-N
XLogP4.30
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole with MolForge

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Related Compounds

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
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
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
3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191672
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
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395914
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
tert-butyl 3-[4-[1-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396022
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-5-[2,2,2-trifluoro-1-(2-methoxyethoxy)ethyl]-1,3-benzoxazole
CID 142396113
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole?
The IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole (CID 142396664) is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole is COC1(COC(c2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)C(F)(F)F)CC1.
What is the InChIKey of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole?
The InChIKey is PPKAYLOVSRTUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-30-21(4-5-21)11-31-18(22(23,24)25)14-2-3-15(19-26-6-7-33-19)17-16(14)28-20(32-17)29-9-12-8-13(10-29)27-12/h2-3,6-7,12-13,18,27H,4-5,8-11H2,1H3.
What are the key properties of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole?
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole has a molecular weight of 480.51 g/mol, XLogP of 4.30, 7 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)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole is sourced from PubChem (CID 142396664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).