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

C31H33N5O3S — CID 58117819

IUPAC2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4nc(-c5ccccc5)c(-c5ccccc5)o4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C31H33N5O3S/c37-40-20-15-25-28(40)29(32-24-13-18-38-19-14-24)35-31(33-25)36-16-11-23(12-17-36)30-34-26(21-7-3-1-4-8-21)27(39-30)22-9-5-2-6-10-22/h1-10,23-24H,11-20H2,(H,32,33,35)
InChIKeyCWRCTVVKUMUQRR-UHFFFAOYSA-N
MW555.70 g/mol
LogP5.44
Rot. Bonds6

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

2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117819) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[4-(4,5-diphenyl-1,3-oxazol-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-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117819
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC Name2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4nc(-c5ccccc5)c(-c5ccccc5)o4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C31H33N5O3S/c37-40-20-15-25-28(40)29(32-24-13-18-38-19-14-24)35-31(33-25)36-16-11-23(12-17-36)30-34-26(21-7-3-1-4-8-21)27(39-30)22-9-5-2-6-10-22/h1-10,23-24H,11-20H2,(H,32,33,35)
InChIKeyCWRCTVVKUMUQRR-UHFFFAOYSA-N
XLogP5.44
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-diphenyl-1,3-oxazol-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-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117819) is 2-[4-(4,5-diphenyl-1,3-oxazol-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-(4,5-diphenyl-1,3-oxazol-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-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCC(c4nc(-c5ccccc5)c(-c5ccccc5)o4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CWRCTVVKUMUQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c37-40-20-15-25-28(40)29(32-24-13-18-38-19-14-24)35-31(33-25)36-16-11-23(12-17-36)30-34-26(21-7-3-1-4-8-21)27(39-30)22-9-5-2-6-10-22/h1-10,23-24H,11-20H2,(H,32,33,35).
What are the key properties of 2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(4,5-diphenyl-1,3-oxazol-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 555.70 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-diphenyl-1,3-oxazol-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 58117819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).