3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile

C27H27N3O4S — CID 159025925

IUPAC3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)[C@H](c2cc(OC)c(OC)c(OC)c2)C(=O)N1C
InChIInChI=1S/C27H27N3O4S/c1-27(22-12-19(15-35-22)17-8-6-7-16(9-17)14-28)13-23(29)30(2)26(31)24(27)18-10-20(32-3)25(34-5)21(11-18)33-4/h6-12,15,24,29H,13H2,1-5H3/b29-23-/t24-,27-/m1/s1
InChIKeyJUGYFCLBSFIUHD-XMCPQRCNSA-N
MW489.60 g/mol
LogP5.19
Rot. Bonds6

About 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 159025925) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID159025925
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)[C@H](c2cc(OC)c(OC)c(OC)c2)C(=O)N1C
InChIInChI=1S/C27H27N3O4S/c1-27(22-12-19(15-35-22)17-8-6-7-16(9-17)14-28)13-23(29)30(2)26(31)24(27)18-10-20(32-3)25(34-5)21(11-18)33-4/h6-12,15,24,29H,13H2,1-5H3/b29-23-/t24-,27-/m1/s1
InChIKeyJUGYFCLBSFIUHD-XMCPQRCNSA-N
XLogP5.19
TPSA95.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile (CID 159025925) is 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile is [H]/N=C1/C[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)[C@H](c2cc(OC)c(OC)c(OC)c2)C(=O)N1C.
What is the InChIKey of 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is JUGYFCLBSFIUHD-XMCPQRCNSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-27(22-12-19(15-35-22)17-8-6-7-16(9-17)14-28)13-23(29)30(2)26(31)24(27)18-10-20(32-3)25(34-5)21(11-18)33-4/h6-12,15,24,29H,13H2,1-5H3/b29-23-/t24-,27-/m1/s1.
What are the key properties of 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 489.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 159025925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).