4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol

C23H22FN3O3S — CID 25106846

IUPAC4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol
SMILESCc1cc(C)c2oc(Nc3ccc(-c4cnc(C5(O)CCOCC5)s4)cc3F)nc2c1
InChIInChI=1S/C23H22FN3O3S/c1-13-9-14(2)20-18(10-13)27-22(30-20)26-17-4-3-15(11-16(17)24)19-12-25-21(31-19)23(28)5-7-29-8-6-23/h3-4,9-12,28H,5-8H2,1-2H3,(H,26,27)
InChIKeyKOMMOKQOVRVTCB-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.45
Rot. Bonds4

About 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol

4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol (PubChem CID 25106846) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol
PubChem CID25106846
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol
SMILESCc1cc(C)c2oc(Nc3ccc(-c4cnc(C5(O)CCOCC5)s4)cc3F)nc2c1
InChIInChI=1S/C23H22FN3O3S/c1-13-9-14(2)20-18(10-13)27-22(30-20)26-17-4-3-15(11-16(17)24)19-12-25-21(31-19)23(28)5-7-29-8-6-23/h3-4,9-12,28H,5-8H2,1-2H3,(H,26,27)
InChIKeyKOMMOKQOVRVTCB-UHFFFAOYSA-N
XLogP5.45
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol?
The IUPAC name of 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol (CID 25106846) is 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol.
What is the SMILES notation for 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol?
The canonical SMILES for 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol is Cc1cc(C)c2oc(Nc3ccc(-c4cnc(C5(O)CCOCC5)s4)cc3F)nc2c1.
What is the InChIKey of 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol?
The InChIKey is KOMMOKQOVRVTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-13-9-14(2)20-18(10-13)27-22(30-20)26-17-4-3-15(11-16(17)24)19-12-25-21(31-19)23(28)5-7-29-8-6-23/h3-4,9-12,28H,5-8H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol?
4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol has a molecular weight of 439.51 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol is sourced from PubChem (CID 25106846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).