N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

C26H28F2N6O3S — CID 130434952

IUPACN-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)S[C@](C)(/C=C/C(=O)N(C)C)[C@H]3C)c2)cn1
InChIInChI=1S/C26H28F2N6O3S/c1-6-11-37-21-14-30-20(13-31-21)23(36)32-17-7-8-19(28)18(12-17)26(15-27)16(2)25(3,38-24(29)33-26)10-9-22(35)34(4)5/h1,7-10,12-14,16H,11,15H2,2-5H3,(H2,29,33)(H,32,36)/b10-9+/t16-,25-,26+/m1/s1
InChIKeyMNYWWKOBJDKZOY-OPUOMICPSA-N
MW542.61 g/mol
LogP3.15
Rot. Bonds8

About N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (PubChem CID 130434952) has the molecular formula C26H28F2N6O3S and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
PubChem CID130434952
Molecular FormulaC26H28F2N6O3S
Molecular Weight542.61 g/mol
Exact Mass542.19
IUPAC NameN-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)S[C@](C)(/C=C/C(=O)N(C)C)[C@H]3C)c2)cn1
InChIInChI=1S/C26H28F2N6O3S/c1-6-11-37-21-14-30-20(13-31-21)23(36)32-17-7-8-19(28)18(12-17)26(15-27)16(2)25(3,38-24(29)33-26)10-9-22(35)34(4)5/h1,7-10,12-14,16H,11,15H2,2-5H3,(H2,29,33)(H,32,36)/b10-9+/t16-,25-,26+/m1/s1
InChIKeyMNYWWKOBJDKZOY-OPUOMICPSA-N
XLogP3.15
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866286
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(propan-2-yloxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488083
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(2,2,2-trifluoroethoxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488065
N-[3-[(4S,5S,6S)-2-amino-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488137
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118884823
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118865930
(4S,5S,6S)-2-amino-4-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488573
N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 145015796
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
CID 130435119
N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866203
N-[3-[(1S,5S,6S,7S)-3-amino-1-[(E)-3-amino-3-oxoprop-1-enyl]-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435138

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (CID 130434952) is N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)S[C@](C)(/C=C/C(=O)N(C)C)[C@H]3C)c2)cn1.
What is the InChIKey of N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The InChIKey is MNYWWKOBJDKZOY-OPUOMICPSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-6-11-37-21-14-30-20(13-31-21)23(36)32-17-7-8-19(28)18(12-17)26(15-27)16(2)25(3,38-24(29)33-26)10-9-22(35)34(4)5/h1,7-10,12-14,16H,11,15H2,2-5H3,(H2,29,33)(H,32,36)/b10-9+/t16-,25-,26+/m1/s1.
What are the key properties of N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 130434952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).