(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one

C24H22N4O2S — CID 149157440

IUPAC(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(C)nn3)cs2)[C@H](c2ccc3occc3c2)C(=O)N1C
InChIInChI=1S/C24H22N4O2S/c1-14-4-6-18(27-26-14)17-11-20(31-13-17)24(2)12-21(25)28(3)23(29)22(24)16-5-7-19-15(10-16)8-9-30-19/h4-11,13,22,25H,12H2,1-3H3/b25-21-/t22-,24-/m1/s1
InChIKeyRRCRIVRIRJIUGN-RMTMCSPLSA-N
MW430.53 g/mol
LogP5.14
Rot. Bonds3

About (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one

(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one (PubChem CID 149157440) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one
PubChem CID149157440
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(C)nn3)cs2)[C@H](c2ccc3occc3c2)C(=O)N1C
InChIInChI=1S/C24H22N4O2S/c1-14-4-6-18(27-26-14)17-11-20(31-13-17)24(2)12-21(25)28(3)23(29)22(24)16-5-7-19-15(10-16)8-9-30-19/h4-11,13,22,25H,12H2,1-3H3/b25-21-/t22-,24-/m1/s1
InChIKeyRRCRIVRIRJIUGN-RMTMCSPLSA-N
XLogP5.14
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.14
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 (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one?
The IUPAC name of (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one (CID 149157440) is (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one.
What is the SMILES notation for (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one?
The canonical SMILES for (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one is [H]/N=C1/C[C@](C)(c2cc(-c3ccc(C)nn3)cs2)[C@H](c2ccc3occc3c2)C(=O)N1C.
What is the InChIKey of (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one?
The InChIKey is RRCRIVRIRJIUGN-RMTMCSPLSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-14-4-6-18(27-26-14)17-11-20(31-13-17)24(2)12-21(25)28(3)23(29)22(24)16-5-7-19-15(10-16)8-9-30-19/h4-11,13,22,25H,12H2,1-3H3/b25-21-/t22-,24-/m1/s1.
What are the key properties of (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one?
(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one has a molecular weight of 430.53 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-(6-methylpyridazin-3-yl)thiophen-2-yl]piperidin-2-one is sourced from PubChem (CID 149157440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).