6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde

C26H29F2N5O2S — CID 145255465

IUPAC6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde
SMILESCC1(C)COCCN1C=O.CC1CC(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C19H16F2N4S.C7H13NO2/c1-11-6-18(25-19(23)26-11)14-7-12(2-4-15(14)20)8-16(21)17-5-3-13(9-22)10-24-17;1-7(2)5-10-4-3-8(7)6-9/h2-5,7-8,10-11,18H,6H2,1H3,(H2,23,25);6H,3-5H2,1-2H3/b16-8-;
InChIKeyRDKLDRVACDLSKZ-SQIOZQJDSA-N
MW513.61 g/mol
LogP4.69
Rot. Bonds4

About 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde

6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde (PubChem CID 145255465) has the molecular formula C26H29F2N5O2S and a molecular weight of 513.61 g/mol. Its IUPAC name is 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde.

Molecular Properties

Compound Name6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde
PubChem CID145255465
Molecular FormulaC26H29F2N5O2S
Molecular Weight513.61 g/mol
Exact Mass513.20
IUPAC Name6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde
SMILESCC1(C)COCCN1C=O.CC1CC(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C19H16F2N4S.C7H13NO2/c1-11-6-18(25-19(23)26-11)14-7-12(2-4-15(14)20)8-16(21)17-5-3-13(9-22)10-24-17;1-7(2)5-10-4-3-8(7)6-9/h2-5,7-8,10-11,18H,6H2,1H3,(H2,23,25);6H,3-5H2,1-2H3/b16-8-;
InChIKeyRDKLDRVACDLSKZ-SQIOZQJDSA-N
XLogP4.69
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126557242
5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane
CID 145255156
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(3R)-3-methylpyrrolidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135302145
6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126558750
6-[(Z)-2-[3-[(1S,5S,7S)-3-amino-5,7-dimethyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303413
N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 142379221
6-[(Z)-2-[3-[(1S)-3-amino-7,7-difluoro-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126555303
6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135126429
4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 142379093
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135125833
3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524759
6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303494

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde?
The IUPAC name of 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde (CID 145255465) is 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde.
What is the SMILES notation for 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde?
The canonical SMILES for 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde is CC1(C)COCCN1C=O.CC1CC(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S1.
What is the InChIKey of 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde?
The InChIKey is RDKLDRVACDLSKZ-SQIOZQJDSA-N. The full InChI is InChI=1S/C19H16F2N4S.C7H13NO2/c1-11-6-18(25-19(23)26-11)14-7-12(2-4-15(14)20)8-16(21)17-5-3-13(9-22)10-24-17;1-7(2)5-10-4-3-8(7)6-9/h2-5,7-8,10-11,18H,6H2,1H3,(H2,23,25);6H,3-5H2,1-2H3/b16-8-;.
What are the key properties of 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde?
6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde has a molecular weight of 513.61 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde is sourced from PubChem (CID 145255465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).