(4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one

C23H22N4O2S — CID 90973385

IUPAC(4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cncnc3)cs2)C(c2ccc3c(c2)CCO3)C(=O)N1C
InChIInChI=1S/C23H22N4O2S/c1-23(19-8-16(12-30-19)17-10-25-13-26-11-17)9-20(24)27(2)22(28)21(23)15-3-4-18-14(7-15)5-6-29-18/h3-4,7-8,10-13,21,24H,5-6,9H2,1-2H3/b24-20-/t21?,23-/m1/s1
InChIKeyROWIWYDMUYNCAT-ORQZFJLHSA-N
MW418.52 g/mol
LogP4.02
Rot. Bonds3

About (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one

(4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one (PubChem CID 90973385) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one
PubChem CID90973385
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name(4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cncnc3)cs2)C(c2ccc3c(c2)CCO3)C(=O)N1C
InChIInChI=1S/C23H22N4O2S/c1-23(19-8-16(12-30-19)17-10-25-13-26-11-17)9-20(24)27(2)22(28)21(23)15-3-4-18-14(7-15)5-6-29-18/h3-4,7-8,10-13,21,24H,5-6,9H2,1-2H3/b24-20-/t21?,23-/m1/s1
InChIKeyROWIWYDMUYNCAT-ORQZFJLHSA-N
XLogP4.02
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one?
The IUPAC name of (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one (CID 90973385) is (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one.
What is the SMILES notation for (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one?
The canonical SMILES for (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one is [H]/N=C1/C[C@](C)(c2cc(-c3cncnc3)cs2)C(c2ccc3c(c2)CCO3)C(=O)N1C.
What is the InChIKey of (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one?
The InChIKey is ROWIWYDMUYNCAT-ORQZFJLHSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-23(19-8-16(12-30-19)17-10-25-13-26-11-17)9-20(24)27(2)22(28)21(23)15-3-4-18-14(7-15)5-6-29-18/h3-4,7-8,10-13,21,24H,5-6,9H2,1-2H3/b24-20-/t21?,23-/m1/s1.
What are the key properties of (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one?
(4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one has a molecular weight of 418.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one is sourced from PubChem (CID 90973385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).