(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol

C18H17F3N4O3S — CID 142396132

IUPAC(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
SMILESC[C@H](O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c1-8(26)11-5-12(16-22-2-3-29-16)14-13(15(11)28-18(19,20)21)24-17(27-14)25-6-9-4-10(7-25)23-9/h2-3,5,8-10,23,26H,4,6-7H2,1H3/t8-,9?,10?/m0/s1
InChIKeyCVVYOFHWAHQHJZ-IDKOKCKLSA-N
MW426.42 g/mol
LogP3.45
Rot. Bonds4

About (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol

(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol (PubChem CID 142396132) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
PubChem CID142396132
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
SMILESC[C@H](O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c1-8(26)11-5-12(16-22-2-3-29-16)14-13(15(11)28-18(19,20)21)24-17(27-14)25-6-9-4-10(7-25)23-9/h2-3,5,8-10,23,26H,4,6-7H2,1H3/t8-,9?,10?/m0/s1
InChIKeyCVVYOFHWAHQHJZ-IDKOKCKLSA-N
XLogP3.45
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol with MolForge

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Related Compounds

Morcamilast
CID 176507610
5-chloro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117815837
5-Chloro-2-piperazin-1-yl-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117815893
5-chloro-2-[(3S)-3-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117815936
5-chloro-2-[(2R)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117815955
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117815956
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117816058
2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 117816059
5-chloro-2-[(3R)-3-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117816407
5-Fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole
CID 121331011
5-Chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 121331164
2-(2-Methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 121331182

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
The IUPAC name of (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol (CID 142396132) is (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol is C[C@H](O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F.
What is the InChIKey of (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
The InChIKey is CVVYOFHWAHQHJZ-IDKOKCKLSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-8(26)11-5-12(16-22-2-3-29-16)14-13(15(11)28-18(19,20)21)24-17(27-14)25-6-9-4-10(7-25)23-9/h2-3,5,8-10,23,26H,4,6-7H2,1H3/t8-,9?,10?/m0/s1.
What are the key properties of (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol?
(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol has a molecular weight of 426.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol is sourced from PubChem (CID 142396132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).