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

C23H29N5O3S — CID 58117693

IUPAC(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(Oc4ccccc4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C23H29N5O3S/c1-27-15-16(7-8-20(27)29)24-22-21-19(11-14-32(21)30)25-23(26-22)28-12-9-18(10-13-28)31-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3,(H,24,25,26)/t16-,32?/m0/s1
InChIKeyDSCZQRVTWANZCJ-KXJSNILUSA-N
MW455.58 g/mol
LogP2.22
Rot. Bonds5

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

(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 58117693) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is (5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID58117693
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(Oc4ccccc4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C23H29N5O3S/c1-27-15-16(7-8-20(27)29)24-22-21-19(11-14-32(21)30)25-23(26-22)28-12-9-18(10-13-28)31-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3,(H,24,25,26)/t16-,32?/m0/s1
InChIKeyDSCZQRVTWANZCJ-KXJSNILUSA-N
XLogP2.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The IUPAC name of (5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 58117693) is (5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for (5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The canonical SMILES for (5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(Oc4ccccc4)CC3)nc3c2S(=O)CC3)CCC1=O.
What is the InChIKey of (5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is DSCZQRVTWANZCJ-KXJSNILUSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-27-15-16(7-8-20(27)29)24-22-21-19(11-14-32(21)30)25-23(26-22)28-12-9-18(10-13-28)31-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3,(H,24,25,26)/t16-,32?/m0/s1.
What are the key properties of (5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 455.58 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 58117693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).