tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate

C28H29FN6O4S — CID 59325530

IUPACtert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)C[C@@H]1C(N)=O
InChIInChI=1S/C28H29FN6O4S/c1-28(2,3)39-27(37)35-9-7-19(13-22(35)24(30)36)38-23-14-21-16(11-20(23)25-31-8-10-40-25)15-32-26(34-21)33-18-6-4-5-17(29)12-18/h4-6,8,10-12,14-15,19,22H,7,9,13H2,1-3H3,(H2,30,36)(H,32,33,34)/t19?,22-/m1/s1
InChIKeyPBFRRNHJGMOLJI-AVKWCDSFSA-N
MW564.64 g/mol
LogP5.27
Rot. Bonds6

About tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate

tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate (PubChem CID 59325530) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate
PubChem CID59325530
Molecular FormulaC28H29FN6O4S
Molecular Weight564.64 g/mol
Exact Mass564.20
IUPAC Nametert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)C[C@@H]1C(N)=O
InChIInChI=1S/C28H29FN6O4S/c1-28(2,3)39-27(37)35-9-7-19(13-22(35)24(30)36)38-23-14-21-16(11-20(23)25-31-8-10-40-25)15-32-26(34-21)33-18-6-4-5-17(29)12-18/h4-6,8,10-12,14-15,19,22H,7,9,13H2,1-3H3,(H2,30,36)(H,32,33,34)/t19?,22-/m1/s1
InChIKeyPBFRRNHJGMOLJI-AVKWCDSFSA-N
XLogP5.27
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate (CID 59325530) is tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)C[C@@H]1C(N)=O.
What is the InChIKey of tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The InChIKey is PBFRRNHJGMOLJI-AVKWCDSFSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-28(2,3)39-27(37)35-9-7-19(13-22(35)24(30)36)38-23-14-21-16(11-20(23)25-31-8-10-40-25)15-32-26(34-21)33-18-6-4-5-17(29)12-18/h4-6,8,10-12,14-15,19,22H,7,9,13H2,1-3H3,(H2,30,36)(H,32,33,34)/t19?,22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-carbamoyl-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59325530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).