2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine

C26H25N5OS — CID 45167230

IUPAC2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
SMILESc1csc(CNc2nc(CN3CCCC(c4nc5ccccc5o4)C3)nc3ccccc23)c1
InChIInChI=1S/C26H25N5OS/c1-2-10-21-20(9-1)25(27-15-19-8-6-14-33-19)30-24(28-21)17-31-13-5-7-18(16-31)26-29-22-11-3-4-12-23(22)32-26/h1-4,6,8-12,14,18H,5,7,13,15-17H2,(H,27,28,30)
InChIKeyFNJBFIFVNGFODX-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.82
Rot. Bonds6

About 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine

2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine (PubChem CID 45167230) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
PubChem CID45167230
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
SMILESc1csc(CNc2nc(CN3CCCC(c4nc5ccccc5o4)C3)nc3ccccc23)c1
InChIInChI=1S/C26H25N5OS/c1-2-10-21-20(9-1)25(27-15-19-8-6-14-33-19)30-24(28-21)17-31-13-5-7-18(16-31)26-29-22-11-3-4-12-23(22)32-26/h1-4,6,8-12,14,18H,5,7,13,15-17H2,(H,27,28,30)
InChIKeyFNJBFIFVNGFODX-UHFFFAOYSA-N
XLogP5.82
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine (CID 45167230) is 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine is c1csc(CNc2nc(CN3CCCC(c4nc5ccccc5o4)C3)nc3ccccc23)c1.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The InChIKey is FNJBFIFVNGFODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-2-10-21-20(9-1)25(27-15-19-8-6-14-33-19)30-24(28-21)17-31-13-5-7-18(16-31)26-29-22-11-3-4-12-23(22)32-26/h1-4,6,8-12,14,18H,5,7,13,15-17H2,(H,27,28,30).
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine has a molecular weight of 455.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 45167230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).