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

C25H29N5O3S — CID 58117653

IUPAC(5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(c4cc5ccccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C25H29N5O3S/c1-29-15-18(6-7-22(29)31)26-24-23-19(10-13-34(23)32)27-25(28-24)30-11-8-16(9-12-30)21-14-17-4-2-3-5-20(17)33-21/h2-5,14,16,18H,6-13,15H2,1H3,(H,26,27,28)/t18-,34?/m0/s1
InChIKeyAYEVETHIAHJJSV-HHVMLXBWSA-N
MW479.61 g/mol
LogP3.30
Rot. Bonds4

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

(5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117653) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID58117653
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(c4cc5ccccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C25H29N5O3S/c1-29-15-18(6-7-22(29)31)26-24-23-19(10-13-34(23)32)27-25(28-24)30-11-8-16(9-12-30)21-14-17-4-2-3-5-20(17)33-21/h2-5,14,16,18H,6-13,15H2,1H3,(H,26,27,28)/t18-,34?/m0/s1
InChIKeyAYEVETHIAHJJSV-HHVMLXBWSA-N
XLogP3.30
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(1-benzofuran-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 (5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117653) is (5S)-5-[[2-[4-(1-benzofuran-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 (5S)-5-[[2-[4-(1-benzofuran-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 (5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(c4cc5ccccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O.
What is the InChIKey of (5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is AYEVETHIAHJJSV-HHVMLXBWSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-29-15-18(6-7-22(29)31)26-24-23-19(10-13-34(23)32)27-25(28-24)30-11-8-16(9-12-30)21-14-17-4-2-3-5-20(17)33-21/h2-5,14,16,18H,6-13,15H2,1H3,(H,26,27,28)/t18-,34?/m0/s1.
What are the key properties of (5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
(5S)-5-[[2-[4-(1-benzofuran-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 479.61 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-[4-(1-benzofuran-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 58117653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).