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

C24H24F5N5O3S — CID 126488065

About 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

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 (PubChem CID 126488065) has the molecular formula C24H24F5N5O3S and a molecular weight of 557.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126488065
• Molecular Formula: C24H24F5N5O3S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.15
• IUPAC Name: 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
• SMILES: C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)S[C@](C)(COCC(F)(F)F)[C@H]3C)c2)cn1
• InChI: InChI=1S/C24H24F5N5O3S/c1-4-7-37-19-10-31-18(9-32-19)20(35)33-15-5-6-17(26)16(8-15)23(11-25)14(2)22(3,38-21(30)34-23)12-36-13-24(27,28)29/h1,5-6,8-10,14H,7,11-13H2,2-3H3,(H2,30,34)(H,33,35)/t14-,22-,23+/m1/s1
• InChIKey: MQOUWSIJBAMXPT-AUDZJJNUSA-N
• XLogP: 4.08
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)S[C@](C)(COCC(F)(F)F)[C@H]3C)c2)cn1.

What is the InChIKey of 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?

The InChIKey is MQOUWSIJBAMXPT-AUDZJJNUSA-N. The full InChI is InChI=1S/C24H24F5N5O3S/c1-4-7-37-19-10-31-18(9-32-19)20(35)33-15-5-6-17(26)16(8-15)23(11-25)14(2)22(3,38-21(30)34-23)12-36-13-24(27,28)29/h1,5-6,8-10,14H,7,11-13H2,2-3H3,(H2,30,34)(H,33,35)/t14-,22-,23+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 557.55 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126488065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).