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

C22H26ClN5O3S — CID 90360907

IUPAC(5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESO=C1CC[C@H](Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2S(=O)(=O)CC3)CN1
InChIInChI=1S/C22H26ClN5O3S/c23-16-3-1-14(2-4-16)15-7-10-28(11-8-15)22-26-18-9-12-32(30,31)20(18)21(27-22)25-17-5-6-19(29)24-13-17/h1-4,15,17H,5-13H2,(H,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyXWFIXSQCHWNTKI-KRWDZBQOSA-N
MW476.00 g/mol
LogP2.53
Rot. Bonds4

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

(5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 90360907) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID90360907
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Name(5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESO=C1CC[C@H](Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2S(=O)(=O)CC3)CN1
InChIInChI=1S/C22H26ClN5O3S/c23-16-3-1-14(2-4-16)15-7-10-28(11-8-15)22-26-18-9-12-32(30,31)20(18)21(27-22)25-17-5-6-19(29)24-13-17/h1-4,15,17H,5-13H2,(H,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyXWFIXSQCHWNTKI-KRWDZBQOSA-N
XLogP2.53
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-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)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The IUPAC name of (5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 90360907) is (5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for (5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The canonical SMILES for (5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is O=C1CC[C@H](Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2S(=O)(=O)CC3)CN1.
What is the InChIKey of (5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is XWFIXSQCHWNTKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c23-16-3-1-14(2-4-16)15-7-10-28(11-8-15)22-26-18-9-12-32(30,31)20(18)21(27-22)25-17-5-6-19(29)24-13-17/h1-4,15,17H,5-13H2,(H,24,29)(H,25,26,27)/t17-/m0/s1.
What are the key properties of (5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
(5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 476.00 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 90360907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).