4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid

C23H20FN5O3S — CID 67081003

IUPAC4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2cscn2)CC1
InChIInChI=1S/C23H20FN5O3S/c24-15-2-1-3-16(9-15)27-22-25-11-14-8-18(20-12-33-13-26-20)21(10-19(14)28-22)32-17-4-6-29(7-5-17)23(30)31/h1-3,8-13,17H,4-7H2,(H,30,31)(H,25,27,28)
InChIKeyXKBFBLDHRDTQSO-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.16
Rot. Bonds5

About 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid

4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid (PubChem CID 67081003) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid
PubChem CID67081003
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Name4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2cscn2)CC1
InChIInChI=1S/C23H20FN5O3S/c24-15-2-1-3-16(9-15)27-22-25-11-14-8-18(20-12-33-13-26-20)21(10-19(14)28-22)32-17-4-6-29(7-5-17)23(30)31/h1-3,8-13,17H,4-7H2,(H,30,31)(H,25,27,28)
InChIKeyXKBFBLDHRDTQSO-UHFFFAOYSA-N
XLogP5.16
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid (CID 67081003) is 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2cscn2)CC1.
What is the InChIKey of 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is XKBFBLDHRDTQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c24-15-2-1-3-16(9-15)27-22-25-11-14-8-18(20-12-33-13-26-20)21(10-19(14)28-22)32-17-4-6-29(7-5-17)23(30)31/h1-3,8-13,17H,4-7H2,(H,30,31)(H,25,27,28).
What are the key properties of 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid?
4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67081003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).