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

C30H29FN4O2S — CID 135352356

IUPAC6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)N1CCC[C@H](Cn2c(-c3ccccc3F)nc3ccc(Oc4ccc5ncsc5c4)cc3c2=O)C1
InChIInChI=1S/C30H29FN4O2S/c1-19(2)34-13-5-6-20(16-34)17-35-29(23-7-3-4-8-25(23)31)33-26-11-9-21(14-24(26)30(35)36)37-22-10-12-27-28(15-22)38-18-32-27/h3-4,7-12,14-15,18-20H,5-6,13,16-17H2,1-2H3/t20-/m0/s1
InChIKeyPATXPBHARIMPTN-FQEVSTJZSA-N
MW528.65 g/mol
LogP6.72
Rot. Bonds6

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

6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 135352356) has the molecular formula C30H29FN4O2S and a molecular weight of 528.65 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID135352356
Molecular FormulaC30H29FN4O2S
Molecular Weight528.65 g/mol
Exact Mass528.20
IUPAC Name6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)N1CCC[C@H](Cn2c(-c3ccccc3F)nc3ccc(Oc4ccc5ncsc5c4)cc3c2=O)C1
InChIInChI=1S/C30H29FN4O2S/c1-19(2)34-13-5-6-20(16-34)17-35-29(23-7-3-4-8-25(23)31)33-26-11-9-21(14-24(26)30(35)36)37-22-10-12-27-28(15-22)38-18-32-27/h3-4,7-12,14-15,18-20H,5-6,13,16-17H2,1-2H3/t20-/m0/s1
InChIKeyPATXPBHARIMPTN-FQEVSTJZSA-N
XLogP6.72
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.72
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-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 135352356) is 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is CC(C)N1CCC[C@H](Cn2c(-c3ccccc3F)nc3ccc(Oc4ccc5ncsc5c4)cc3c2=O)C1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is PATXPBHARIMPTN-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H29FN4O2S/c1-19(2)34-13-5-6-20(16-34)17-35-29(23-7-3-4-8-25(23)31)33-26-11-9-21(14-24(26)30(35)36)37-22-10-12-27-28(15-22)38-18-32-27/h3-4,7-12,14-15,18-20H,5-6,13,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 528.65 g/mol, XLogP of 6.72, 6 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-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 135352356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).