N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide

C24H27F2N5O3S — CID 126488665

About N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide

N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide (PubChem CID 126488665) has the molecular formula C24H27F2N5O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide
• PubChem CID: 126488665
• Molecular Formula: C24H27F2N5O3S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide
• SMILES: CC#CCCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@](C)(COC)SC(N)=N3)c2)cn1
• InChI: InChI=1S/C24H27F2N5O3S/c1-5-6-7-8-34-19-12-28-18(11-29-19)21(32)30-15-9-16(20(26)17(25)10-15)24(3)13-23(2,14-33-4)35-22(27)31-24/h9-12H,7-8,13-14H2,1-4H3,(H2,27,31)(H,30,32)/t23-,24+/m1/s1
• InChIKey: LSRBNBJUCBQCJS-RPWUZVMVSA-N
• XLogP: 3.87
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide?

The IUPAC name of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide (CID 126488665) is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide is CC#CCCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@](C)(COC)SC(N)=N3)c2)cn1.

What is the InChIKey of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide?

The InChIKey is LSRBNBJUCBQCJS-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H27F2N5O3S/c1-5-6-7-8-34-19-12-28-18(11-29-19)21(32)30-15-9-16(20(26)17(25)10-15)24(3)13-23(2,14-33-4)35-22(27)31-24/h9-12H,7-8,13-14H2,1-4H3,(H2,27,31)(H,30,32)/t23-,24+/m1/s1.

What are the key properties of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide?

N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 126488665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).