tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate

C32H32N6O3S — CID 141256315

IUPACtert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Oc1cc2nc(Nc3cccc(-c4cccnc4)c3)ncc2cc1-c1nccs1
InChIInChI=1S/C32H32N6O3S/c1-32(2,3)41-31(39)38-14-5-4-11-28(38)40-27-18-26-23(17-25(27)29-34-13-15-42-29)20-35-30(37-26)36-24-10-6-8-21(16-24)22-9-7-12-33-19-22/h6-10,12-13,15-20,28H,4-5,11,14H2,1-3H3,(H,35,36,37)
InChIKeyUTJCNVKCOVKXPP-UHFFFAOYSA-N
MW580.71 g/mol
LogP7.68
Rot. Bonds6

About tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate

tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate (PubChem CID 141256315) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate
PubChem CID141256315
Molecular FormulaC32H32N6O3S
Molecular Weight580.71 g/mol
Exact Mass580.23
IUPAC Nametert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Oc1cc2nc(Nc3cccc(-c4cccnc4)c3)ncc2cc1-c1nccs1
InChIInChI=1S/C32H32N6O3S/c1-32(2,3)41-31(39)38-14-5-4-11-28(38)40-27-18-26-23(17-25(27)29-34-13-15-42-29)20-35-30(37-26)36-24-10-6-8-21(16-24)22-9-7-12-33-19-22/h6-10,12-13,15-20,28H,4-5,11,14H2,1-3H3,(H,35,36,37)
InChIKeyUTJCNVKCOVKXPP-UHFFFAOYSA-N
XLogP7.68
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate (CID 141256315) is tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1Oc1cc2nc(Nc3cccc(-c4cccnc4)c3)ncc2cc1-c1nccs1.
What is the InChIKey of tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The InChIKey is UTJCNVKCOVKXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S/c1-32(2,3)41-31(39)38-14-5-4-11-28(38)40-27-18-26-23(17-25(27)29-34-13-15-42-29)20-35-30(37-26)36-24-10-6-8-21(16-24)22-9-7-12-33-19-22/h6-10,12-13,15-20,28H,4-5,11,14H2,1-3H3,(H,35,36,37).
What are the key properties of tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-pyridin-3-ylanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 141256315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).