N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C27H29N5O2S — CID 44554608

IUPACN-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(C2CCOCC2)c1
InChIInChI=1S/C27H29N5O2S/c1-2-19(18-6-11-33-12-7-18)14-21(3-1)31-27-30-17-20-15-23(26-29-10-13-35-26)25(16-24(20)32-27)34-22-4-8-28-9-5-22/h1-3,10,13-18,22,28H,4-9,11-12H2,(H,30,31,32)
InChIKeyADEGSESZTLHKJQ-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.52
Rot. Bonds6

About N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 44554608) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID44554608
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(C2CCOCC2)c1
InChIInChI=1S/C27H29N5O2S/c1-2-19(18-6-11-33-12-7-18)14-21(3-1)31-27-30-17-20-15-23(26-29-10-13-35-26)25(16-24(20)32-27)34-22-4-8-28-9-5-22/h1-3,10,13-18,22,28H,4-9,11-12H2,(H,30,31,32)
InChIKeyADEGSESZTLHKJQ-UHFFFAOYSA-N
XLogP5.52
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 44554608) is N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is c1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(C2CCOCC2)c1.
What is the InChIKey of N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is ADEGSESZTLHKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-2-19(18-6-11-33-12-7-18)14-21(3-1)31-27-30-17-20-15-23(26-29-10-13-35-26)25(16-24(20)32-27)34-22-4-8-28-9-5-22/h1-3,10,13-18,22,28H,4-9,11-12H2,(H,30,31,32).
What are the key properties of N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 487.63 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 44554608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).