2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile

C19H16FN3OS — CID 159650573

IUPAC2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)C(=C)C(=O)N1C
InChIInChI=1S/C19H16FN3OS/c1-11-18(24)23(3)17(22)8-19(11,2)16-7-14(10-25-16)12-4-5-15(20)13(6-12)9-21/h4-7,10,22H,1,8H2,2-3H3/b22-17-/t19-/m0/s1
InChIKeyMRMZWGMLIONAMS-WDUNQMNWSA-N
MW353.42 g/mol
LogP4.08
Rot. Bonds2

About 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile

2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 159650573) has the molecular formula C19H16FN3OS and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID159650573
Molecular FormulaC19H16FN3OS
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC Name2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)C(=C)C(=O)N1C
InChIInChI=1S/C19H16FN3OS/c1-11-18(24)23(3)17(22)8-19(11,2)16-7-14(10-25-16)12-4-5-15(20)13(6-12)9-21/h4-7,10,22H,1,8H2,2-3H3/b22-17-/t19-/m0/s1
InChIKeyMRMZWGMLIONAMS-WDUNQMNWSA-N
XLogP4.08
TPSA67.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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
2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile
CID 123946219
3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile
CID 91340486
5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 70132886
5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
CID 153047231
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
5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 145459647
2-fluoro-5-(4-methylphenyl)benzonitrile
CID 164513731
5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 159211093
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one
CID 158830010
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 59388556
3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile
CID 149262800

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile (CID 159650573) is 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile is [H]/N=C1/C[C@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)C(=C)C(=O)N1C.
What is the InChIKey of 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is MRMZWGMLIONAMS-WDUNQMNWSA-N. The full InChI is InChI=1S/C19H16FN3OS/c1-11-18(24)23(3)17(22)8-19(11,2)16-7-14(10-25-16)12-4-5-15(20)13(6-12)9-21/h4-7,10,22H,1,8H2,2-3H3/b22-17-/t19-/m0/s1.
What are the key properties of 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile?
2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 353.42 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 159650573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).