[(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone

C24H30FN5O3S — CID 165043083

IUPAC[(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone
SMILESC#CCO/C(=C/N=C)N(C)c1ccc(F)c([C@]2(C)C[C@@](C)(C(=O)N3CCOCC3)SC(N)=N2)c1
InChIInChI=1S/C24H30FN5O3S/c1-6-11-33-20(15-27-4)29(5)17-7-8-19(25)18(14-17)23(2)16-24(3,34-22(26)28-23)21(31)30-9-12-32-13-10-30/h1,7-8,14-15H,4,9-13,16H2,2-3,5H3,(H2,26,28)/b20-15+/t23-,24-/m0/s1
InChIKeyOLMGATXEIOBIBE-DUYPHJDFSA-N
MW487.60 g/mol
LogP2.70
Rot. Bonds7

About [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone

[(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone (PubChem CID 165043083) has the molecular formula C24H30FN5O3S and a molecular weight of 487.60 g/mol. Its IUPAC name is [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone
PubChem CID165043083
Molecular FormulaC24H30FN5O3S
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Name[(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone
SMILESC#CCO/C(=C/N=C)N(C)c1ccc(F)c([C@]2(C)C[C@@](C)(C(=O)N3CCOCC3)SC(N)=N2)c1
InChIInChI=1S/C24H30FN5O3S/c1-6-11-33-20(15-27-4)29(5)17-7-8-19(25)18(14-17)23(2)16-24(3,34-22(26)28-23)21(31)30-9-12-32-13-10-30/h1,7-8,14-15H,4,9-13,16H2,2-3,5H3,(H2,26,28)/b20-15+/t23-,24-/m0/s1
InChIKeyOLMGATXEIOBIBE-DUYPHJDFSA-N
XLogP2.70
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone (CID 165043083) is [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone is C#CCO/C(=C/N=C)N(C)c1ccc(F)c([C@]2(C)C[C@@](C)(C(=O)N3CCOCC3)SC(N)=N2)c1.
What is the InChIKey of [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is OLMGATXEIOBIBE-DUYPHJDFSA-N. The full InChI is InChI=1S/C24H30FN5O3S/c1-6-11-33-20(15-27-4)29(5)17-7-8-19(25)18(14-17)23(2)16-24(3,34-22(26)28-23)21(31)30-9-12-32-13-10-30/h1,7-8,14-15H,4,9-13,16H2,2-3,5H3,(H2,26,28)/b20-15+/t23-,24-/m0/s1.
What are the key properties of [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone?
[(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 487.60 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-2-amino-4-[2-fluoro-5-[methyl-[(E)-2-(methylideneamino)-1-prop-2-ynoxyethenyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 165043083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).