1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone

C27H32F3N3O2S — CID 149450045

IUPAC1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone
SMILESCc1nc2cccc(C(=O)CC3CCC(CCN4CCc5sc(CCC(F)(F)F)nc5C4)CC3)c2o1
InChIInChI=1S/C27H32F3N3O2S/c1-17-31-21-4-2-3-20(26(21)35-17)23(34)15-19-7-5-18(6-8-19)10-13-33-14-11-24-22(16-33)32-25(36-24)9-12-27(28,29)30/h2-4,18-19H,5-16H2,1H3
InChIKeyYXLICIYTOPCFBB-UHFFFAOYSA-N
MW519.63 g/mol
LogP6.92
Rot. Bonds8

About 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone

1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone (PubChem CID 149450045) has the molecular formula C27H32F3N3O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone
PubChem CID149450045
Molecular FormulaC27H32F3N3O2S
Molecular Weight519.63 g/mol
Exact Mass519.22
IUPAC Name1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone
SMILESCc1nc2cccc(C(=O)CC3CCC(CCN4CCc5sc(CCC(F)(F)F)nc5C4)CC3)c2o1
InChIInChI=1S/C27H32F3N3O2S/c1-17-31-21-4-2-3-20(26(21)35-17)23(34)15-19-7-5-18(6-8-19)10-13-33-14-11-24-22(16-33)32-25(36-24)9-12-27(28,29)30/h2-4,18-19H,5-16H2,1H3
InChIKeyYXLICIYTOPCFBB-UHFFFAOYSA-N
XLogP6.92
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone (CID 149450045) is 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone is Cc1nc2cccc(C(=O)CC3CCC(CCN4CCc5sc(CCC(F)(F)F)nc5C4)CC3)c2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone?
The InChIKey is YXLICIYTOPCFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O2S/c1-17-31-21-4-2-3-20(26(21)35-17)23(34)15-19-7-5-18(6-8-19)10-13-33-14-11-24-22(16-33)32-25(36-24)9-12-27(28,29)30/h2-4,18-19H,5-16H2,1H3.
What are the key properties of 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone?
1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone has a molecular weight of 519.63 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-7-yl)-2-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]ethanone is sourced from PubChem (CID 149450045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).