6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one

C31H31FN4O2S — CID 166864189

IUPAC6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one
SMILESCC(C)N1CCC[C@H](CCn2c(-c3ccccc3F)nc3ccc(Oc4ccc5ncsc5c4)cc3c2=O)C1
InChIInChI=1S/C31H31FN4O2S/c1-20(2)35-14-5-6-21(18-35)13-15-36-30(24-7-3-4-8-26(24)32)34-27-11-9-22(16-25(27)31(36)37)38-23-10-12-28-29(17-23)39-19-33-28/h3-4,7-12,16-17,19-21H,5-6,13-15,18H2,1-2H3/t21-/m1/s1
InChIKeyMQWOWRQBUBXXRW-OAQYLSRUSA-N
MW542.68 g/mol
LogP7.12
Rot. Bonds7

About 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one

6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one (PubChem CID 166864189) has the molecular formula C31H31FN4O2S and a molecular weight of 542.68 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one
PubChem CID166864189
Molecular FormulaC31H31FN4O2S
Molecular Weight542.68 g/mol
Exact Mass542.22
IUPAC Name6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one
SMILESCC(C)N1CCC[C@H](CCn2c(-c3ccccc3F)nc3ccc(Oc4ccc5ncsc5c4)cc3c2=O)C1
InChIInChI=1S/C31H31FN4O2S/c1-20(2)35-14-5-6-21(18-35)13-15-36-30(24-7-3-4-8-26(24)32)34-27-11-9-22(16-25(27)31(36)37)38-23-10-12-28-29(17-23)39-19-33-28/h3-4,7-12,16-17,19-21H,5-6,13-15,18H2,1-2H3/t21-/m1/s1
InChIKeyMQWOWRQBUBXXRW-OAQYLSRUSA-N
XLogP7.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one (CID 166864189) is 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one is CC(C)N1CCC[C@H](CCn2c(-c3ccccc3F)nc3ccc(Oc4ccc5ncsc5c4)cc3c2=O)C1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one?
The InChIKey is MQWOWRQBUBXXRW-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31FN4O2S/c1-20(2)35-14-5-6-21(18-35)13-15-36-30(24-7-3-4-8-26(24)32)34-27-11-9-22(16-25(27)31(36)37)38-23-10-12-28-29(17-23)39-19-33-28/h3-4,7-12,16-17,19-21H,5-6,13-15,18H2,1-2H3/t21-/m1/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one?
6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one has a molecular weight of 542.68 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 166864189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).