3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile

C23H19N3OS — CID 145460955

IUPAC3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile
SMILESC=C1NC(c2ccccc2)(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N1C
InChIInChI=1S/C23H19N3OS/c1-16-25-23(13-22(27)26(16)2,20-9-4-3-5-10-20)21-12-19(15-28-21)18-8-6-7-17(11-18)14-24/h3-12,15,25H,1,13H2,2H3
InChIKeyUQDSKRRUARGDKV-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.45
Rot. Bonds3

About 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile

3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile (PubChem CID 145460955) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile
PubChem CID145460955
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile
SMILESC=C1NC(c2ccccc2)(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N1C
InChIInChI=1S/C23H19N3OS/c1-16-25-23(13-22(27)26(16)2,20-9-4-3-5-10-20)21-12-19(15-28-21)18-8-6-7-17(11-18)14-24/h3-12,15,25H,1,13H2,2H3
InChIKeyUQDSKRRUARGDKV-UHFFFAOYSA-N
XLogP4.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11631207
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 159661702
3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile
CID 149262800
3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70302037
3-[5-phenyl-5-(4-phenylphenyl)-1,4-dihydroimidazol-2-yl]benzonitrile
CID 10222571
3-[5-[(7S)-5-amino-7-methyl-3,8-dihydro-2H-imidazo[1,2-c]pyrimidin-7-yl]thiophen-3-yl]benzonitrile
CID 15947165
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
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
3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 15948019
5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane
CID 145460929
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 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile (CID 145460955) is 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile is C=C1NC(c2ccccc2)(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N1C.
What is the InChIKey of 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile?
The InChIKey is UQDSKRRUARGDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-16-25-23(13-22(27)26(16)2,20-9-4-3-5-10-20)21-12-19(15-28-21)18-8-6-7-17(11-18)14-24/h3-12,15,25H,1,13H2,2H3.
What are the key properties of 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile?
3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile has a molecular weight of 385.49 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methyl-2-methylidene-6-oxo-4-phenyl-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile is sourced from PubChem (CID 145460955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).