(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide

C24H23FN6O2S — CID 59325623

IUPAC(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H](Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)CCN1
InChIInChI=1S/C24H23FN6O2S/c1-26-22(32)20-11-17(5-6-27-20)33-21-12-19-14(9-18(21)23-28-7-8-34-23)13-29-24(31-19)30-16-4-2-3-15(25)10-16/h2-4,7-10,12-13,17,20,27H,5-6,11H2,1H3,(H,26,32)(H,29,30,31)/t17-,20+/m0/s1
InChIKeyVPXCOCQHOJZGEJ-FXAWDEMLSA-N
MW478.55 g/mol
LogP3.88
Rot. Bonds6

About (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide

(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide (PubChem CID 59325623) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide
PubChem CID59325623
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H](Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)CCN1
InChIInChI=1S/C24H23FN6O2S/c1-26-22(32)20-11-17(5-6-27-20)33-21-12-19-14(9-18(21)23-28-7-8-34-23)13-29-24(31-19)30-16-4-2-3-15(25)10-16/h2-4,7-10,12-13,17,20,27H,5-6,11H2,1H3,(H,26,32)(H,29,30,31)/t17-,20+/m0/s1
InChIKeyVPXCOCQHOJZGEJ-FXAWDEMLSA-N
XLogP3.88
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide (CID 59325623) is (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide is CNC(=O)[C@H]1C[C@@H](Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)CCN1.
What is the InChIKey of (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide?
The InChIKey is VPXCOCQHOJZGEJ-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-26-22(32)20-11-17(5-6-27-20)33-21-12-19-14(9-18(21)23-28-7-8-34-23)13-29-24(31-19)30-16-4-2-3-15(25)10-16/h2-4,7-10,12-13,17,20,27H,5-6,11H2,1H3,(H,26,32)(H,29,30,31)/t17-,20+/m0/s1.
What are the key properties of (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide?
(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 59325623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).