5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile

C19H16N4OS — CID 153047231

IUPAC5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
SMILES[H]/N=C1\C[C@](C)(c2cc(-c3cc(C#N)cc(C#N)c3)cs2)CC(=O)N1C
InChIInChI=1S/C19H16N4OS/c1-19(7-17(22)23(2)18(24)8-19)16-6-15(11-25-16)14-4-12(9-20)3-13(5-14)10-21/h3-6,11,22H,7-8H2,1-2H3/b22-17+/t19-/m0/s1
InChIKeyVGVORPSTHAIUTC-WXNAFCGMSA-N
MW348.43 g/mol
LogP3.65
Rot. Bonds2

About 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile

5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 153047231) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
PubChem CID153047231
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
SMILES[H]/N=C1\C[C@](C)(c2cc(-c3cc(C#N)cc(C#N)c3)cs2)CC(=O)N1C
InChIInChI=1S/C19H16N4OS/c1-19(7-17(22)23(2)18(24)8-19)16-6-15(11-25-16)14-4-12(9-20)3-13(5-14)10-21/h3-6,11,22H,7-8H2,1-2H3/b22-17+/t19-/m0/s1
InChIKeyVGVORPSTHAIUTC-WXNAFCGMSA-N
XLogP3.65
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile
CID 90779309
5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 159211093
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
2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile
CID 159650573
3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile
CID 149262800
5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 158927331
2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile
CID 123946219
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11631207
5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
CID 59387301
(4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one
CID 90971258
3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile
CID 145460955
3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile
CID 91340486

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile (CID 153047231) is 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile is [H]/N=C1\C[C@](C)(c2cc(-c3cc(C#N)cc(C#N)c3)cs2)CC(=O)N1C.
What is the InChIKey of 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile?
The InChIKey is VGVORPSTHAIUTC-WXNAFCGMSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-19(7-17(22)23(2)18(24)8-19)16-6-15(11-25-16)14-4-12(9-20)3-13(5-14)10-21/h3-6,11,22H,7-8H2,1-2H3/b22-17+/t19-/m0/s1.
What are the key properties of 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile?
5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 348.43 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153047231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).