2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H27N5O3S — CID 25229660

IUPAC2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4nc5ccccc5o4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H27N5O3S/c29-32-14-9-18-20(32)21(24-16-7-12-30-13-8-16)27-23(26-18)28-10-5-15(6-11-28)22-25-17-3-1-2-4-19(17)31-22/h1-4,15-16H,5-14H2,(H,24,26,27)
InChIKeySQYCZKXIBWGSEA-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 25229660) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID25229660
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4nc5ccccc5o4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H27N5O3S/c29-32-14-9-18-20(32)21(24-16-7-12-30-13-8-16)27-23(26-18)28-10-5-15(6-11-28)22-25-17-3-1-2-4-19(17)31-22/h1-4,15-16H,5-14H2,(H,24,26,27)
InChIKeySQYCZKXIBWGSEA-UHFFFAOYSA-N
XLogP3.26
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 25229660) is 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCC(c4nc5ccccc5o4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is SQYCZKXIBWGSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c29-32-14-9-18-20(32)21(24-16-7-12-30-13-8-16)27-23(26-18)28-10-5-15(6-11-28)22-25-17-3-1-2-4-19(17)31-22/h1-4,15-16H,5-14H2,(H,24,26,27).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 453.57 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25229660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).