(4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one

C24H22N4O2S — CID 91146744

IUPAC(4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(N)cn3)cs2)C(c2ccc3occc3c2)C(=O)N1C
InChIInChI=1S/C24H22N4O2S/c1-24(20-10-16(13-31-20)18-5-4-17(25)12-27-18)11-21(26)28(2)23(29)22(24)15-3-6-19-14(9-15)7-8-30-19/h3-10,12-13,22,26H,11,25H2,1-2H3/b26-21-/t22?,24-/m1/s1
InChIKeyYAVNWRVCKWMQRU-NUMJPKSSSA-N
MW430.53 g/mol
LogP5.02
Rot. Bonds3

About (4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one

(4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one (PubChem CID 91146744) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one
PubChem CID91146744
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(N)cn3)cs2)C(c2ccc3occc3c2)C(=O)N1C
InChIInChI=1S/C24H22N4O2S/c1-24(20-10-16(13-31-20)18-5-4-17(25)12-27-18)11-21(26)28(2)23(29)22(24)15-3-6-19-14(9-15)7-8-30-19/h3-10,12-13,22,26H,11,25H2,1-2H3/b26-21-/t22?,24-/m1/s1
InChIKeyYAVNWRVCKWMQRU-NUMJPKSSSA-N
XLogP5.02
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
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)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one?
The IUPAC name of (4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one (CID 91146744) is (4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one.
What is the SMILES notation for (4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one?
The canonical SMILES for (4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one is [H]/N=C1/C[C@](C)(c2cc(-c3ccc(N)cn3)cs2)C(c2ccc3occc3c2)C(=O)N1C.
What is the InChIKey of (4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one?
The InChIKey is YAVNWRVCKWMQRU-NUMJPKSSSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-24(20-10-16(13-31-20)18-5-4-17(25)12-27-18)11-21(26)28(2)23(29)22(24)15-3-6-19-14(9-15)7-8-30-19/h3-10,12-13,22,26H,11,25H2,1-2H3/b26-21-/t22?,24-/m1/s1.
What are the key properties of (4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one?
(4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one has a molecular weight of 430.53 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one is sourced from PubChem (CID 91146744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).