5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C32H34N6O3S — CID 123257313

IUPAC5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1CC(Nc2nc(N3CCC(c4nc(-c5ccccc5)c(-c5ccccc5)o4)CC3)nc3c2[S@@](=O)CC3)CCC1=O
InChIInChI=1S/C32H34N6O3S/c1-37-20-24(12-13-26(37)39)33-30-29-25(16-19-42(29)40)34-32(36-30)38-17-14-23(15-18-38)31-35-27(21-8-4-2-5-9-21)28(41-31)22-10-6-3-7-11-22/h2-11,23-24H,12-20H2,1H3,(H,33,34,36)/t24?,42-/m0/s1
InChIKeyFKDVSMMLLJMFDE-LJHDNHADSA-N
MW582.73 g/mol
LogP4.88
Rot. Bonds6

About 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 123257313) has the molecular formula C32H34N6O3S and a molecular weight of 582.73 g/mol. Its IUPAC name is 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID123257313
Molecular FormulaC32H34N6O3S
Molecular Weight582.73 g/mol
Exact Mass582.24
IUPAC Name5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1CC(Nc2nc(N3CCC(c4nc(-c5ccccc5)c(-c5ccccc5)o4)CC3)nc3c2[S@@](=O)CC3)CCC1=O
InChIInChI=1S/C32H34N6O3S/c1-37-20-24(12-13-26(37)39)33-30-29-25(16-19-42(29)40)34-32(36-30)38-17-14-23(15-18-38)31-35-27(21-8-4-2-5-9-21)28(41-31)22-10-6-3-7-11-22/h2-11,23-24H,12-20H2,1H3,(H,33,34,36)/t24?,42-/m0/s1
InChIKeyFKDVSMMLLJMFDE-LJHDNHADSA-N
XLogP4.88
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 123257313) is 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1CC(Nc2nc(N3CCC(c4nc(-c5ccccc5)c(-c5ccccc5)o4)CC3)nc3c2[S@@](=O)CC3)CCC1=O.
What is the InChIKey of 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is FKDVSMMLLJMFDE-LJHDNHADSA-N. The full InChI is InChI=1S/C32H34N6O3S/c1-37-20-24(12-13-26(37)39)33-30-29-25(16-19-42(29)40)34-32(36-30)38-17-14-23(15-18-38)31-35-27(21-8-4-2-5-9-21)28(41-31)22-10-6-3-7-11-22/h2-11,23-24H,12-20H2,1H3,(H,33,34,36)/t24?,42-/m0/s1.
What are the key properties of 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 582.73 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S)-2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 123257313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).