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

C23H32N6O2S — CID 90360800

IUPAC(5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILES[H]/N=C/C=C(\C=C/C)C1CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1
InChIInChI=1S/C23H32N6O2S/c1-3-4-16(7-11-24)17-8-12-29(13-9-17)23-26-19-10-14-32(31)21(19)22(27-23)25-18-5-6-20(30)28(2)15-18/h3-4,7,11,17-18,24H,5-6,8-10,12-15H2,1-2H3,(H,25,26,27)/b4-3-,16-7+,24-11+/t18-,32?/m0/s1
InChIKeyJTRJCBAEDSAAAR-VMXYQXOTSA-N
MW456.62 g/mol
LogP2.54
Rot. Bonds6

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

(5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 90360800) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is (5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-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-[(2Z,4Z)-1-iminohexa-2,4-dien-3-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID90360800
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Name(5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILES[H]/N=C/C=C(\C=C/C)C1CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1
InChIInChI=1S/C23H32N6O2S/c1-3-4-16(7-11-24)17-8-12-29(13-9-17)23-26-19-10-14-32(31)21(19)22(27-23)25-18-5-6-20(30)28(2)15-18/h3-4,7,11,17-18,24H,5-6,8-10,12-15H2,1-2H3,(H,25,26,27)/b4-3-,16-7+,24-11+/t18-,32?/m0/s1
InChIKeyJTRJCBAEDSAAAR-VMXYQXOTSA-N
XLogP2.54
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-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-[(2Z,4Z)-1-iminohexa-2,4-dien-3-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-[(2Z,4Z)-1-iminohexa-2,4-dien-3-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 90360800) is (5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-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-[(2Z,4Z)-1-iminohexa-2,4-dien-3-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-[(2Z,4Z)-1-iminohexa-2,4-dien-3-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is [H]/N=C/C=C(\C=C/C)C1CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1.
What is the InChIKey of (5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is JTRJCBAEDSAAAR-VMXYQXOTSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-3-4-16(7-11-24)17-8-12-29(13-9-17)23-26-19-10-14-32(31)21(19)22(27-23)25-18-5-6-20(30)28(2)15-18/h3-4,7,11,17-18,24H,5-6,8-10,12-15H2,1-2H3,(H,25,26,27)/b4-3-,16-7+,24-11+/t18-,32?/m0/s1.
What are the key properties of (5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
(5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-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 456.62 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-[4-[(2Z,4Z)-1-iminohexa-2,4-dien-3-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 90360800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).