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

C26H29FN6O3S — CID 126488137

About 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

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 (PubChem CID 126488137) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126488137
• Molecular Formula: C26H29FN6O3S
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.20
• IUPAC Name: 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
• SMILES: C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)S[C@](C)(C(=O)N4CCCC4)[C@H]3C)c2)cn1
• InChI: InChI=1S/C26H29FN6O3S/c1-5-12-36-21-15-29-20(14-30-21)22(34)31-17-8-9-19(27)18(13-17)25(3)16(2)26(4,37-24(28)32-25)23(35)33-10-6-7-11-33/h1,8-9,13-16H,6-7,10-12H2,2-4H3,(H2,28,32)(H,31,34)/t16-,25-,26-/m0/s1
• InChIKey: LSEYUKCWJRXWMG-LADPQGRPSA-N
• XLogP: 3.17
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.17
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-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-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-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (CID 126488137) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)S[C@](C)(C(=O)N4CCCC4)[C@H]3C)c2)cn1.

What is the InChIKey of 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?

The InChIKey is LSEYUKCWJRXWMG-LADPQGRPSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-5-12-36-21-15-29-20(14-30-21)22(34)31-17-8-9-19(27)18(13-17)25(3)16(2)26(4,37-24(28)32-25)23(35)33-10-6-7-11-33/h1,8-9,13-16H,6-7,10-12H2,2-4H3,(H2,28,32)(H,31,34)/t16-,25-,26-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 524.62 g/mol, XLogP of 3.17, 6 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-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 126488137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).