(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide

C23H22FN5O3S — CID 160607226

IUPAC(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide
SMILESCOCCNC(=O)C1=C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C23H22FN5O3S/c1-23(11-20(33-22(26)29-23)21(31)27-7-8-32-2)16-9-14(3-5-17(16)24)10-19(30)18-6-4-15(12-25)13-28-18/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,26,29)(H,27,31)/t23-/m0/s1
InChIKeyRFAOAMUAHKREOV-QHCPKHFHSA-N
MW467.53 g/mol
LogP2.44
Rot. Bonds8

About (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide

(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide (PubChem CID 160607226) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide.

Molecular Properties

Compound Name(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide
PubChem CID160607226
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide
SMILESCOCCNC(=O)C1=C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C23H22FN5O3S/c1-23(11-20(33-22(26)29-23)21(31)27-7-8-32-2)16-9-14(3-5-17(16)24)10-19(30)18-6-4-15(12-25)13-28-18/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,26,29)(H,27,31)/t23-/m0/s1
InChIKeyRFAOAMUAHKREOV-QHCPKHFHSA-N
XLogP2.44
TPSA130.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160722788
6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161209372
6-[2-[3-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161209373
6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 58377095
6-[2-[3-[(4aR,7S,8aS)-2-amino-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160721765
(1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 160803509
6-[2-[3-(5-amino-3-fluoro-7-methyl-8H-1,6-naphthyridin-7-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 157480528
6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 162100714
6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161191920
2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone
CID 58377057
6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile
CID 147515009
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide?
The IUPAC name of (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide (CID 160607226) is (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide.
What is the SMILES notation for (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide?
The canonical SMILES for (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide is COCCNC(=O)C1=C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1.
What is the InChIKey of (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide?
The InChIKey is RFAOAMUAHKREOV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-23(11-20(33-22(26)29-23)21(31)27-7-8-32-2)16-9-14(3-5-17(16)24)10-19(30)18-6-4-15(12-25)13-28-18/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,26,29)(H,27,31)/t23-/m0/s1.
What are the key properties of (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide?
(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide is sourced from PubChem (CID 160607226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).