2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol

C43H56F2N8O8S2 — CID 159626930

About 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol

2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol (PubChem CID 159626930) has the molecular formula C43H56F2N8O8S2 and a molecular weight of 915.10 g/mol. Its IUPAC name is 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol.

Molecular Properties

• Compound Name: 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol
• PubChem CID: 159626930
• Molecular Formula: C43H56F2N8O8S2
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.36
• IUPAC Name: 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol
• SMILES: CO.COCCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)c(N)c1.COCCOc1ccc(C(=O)O)c(N)c1.C[C@@]1(c2cc(N)ccc2F)CCSC(N)=N1
• InChI: InChI=1S/C21H25FN4O3S.C11H14FN3S.C10H13NO4.CH4O/c1-21(7-10-30-20(24)26-21)16-11-13(3-6-17(16)22)25-19(27)15-5-4-14(12-18(15)23)29-9-8-28-2;1-11(4-5-16-10(14)15-11)8-6-7(13)2-3-9(8)12;1-14-4-5-15-7-2-3-8(10(12)13)9(11)6-7;1-2/h3-6,11-12H,7-10,23H2,1-2H3,(H2,24,26)(H,25,27);2-3,6H,4-5,13H2,1H3,(H2,14,15);2-3,6H,4-5,11H2,1H3,(H,12,13);2H,1H3/t21-;11-;;/m00../s1
• InChIKey: MOPPTJTYZPYIPS-UDPGMIBXSA-N
• XLogP: 6.03
• TPSA: 278.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol?

The IUPAC name of 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol (CID 159626930) is 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol.

What is the SMILES notation for 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol?

The canonical SMILES for 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol is CO.COCCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)c(N)c1.COCCOc1ccc(C(=O)O)c(N)c1.C[C@@]1(c2cc(N)ccc2F)CCSC(N)=N1.

What is the InChIKey of 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol?

The InChIKey is MOPPTJTYZPYIPS-UDPGMIBXSA-N. The full InChI is InChI=1S/C21H25FN4O3S.C11H14FN3S.C10H13NO4.CH4O/c1-21(7-10-30-20(24)26-21)16-11-13(3-6-17(16)22)25-19(27)15-5-4-14(12-18(15)23)29-9-8-28-2;1-11(4-5-16-10(14)15-11)8-6-7(13)2-3-9(8)12;1-14-4-5-15-7-2-3-8(10(12)13)9(11)6-7;1-2/h3-6,11-12H,7-10,23H2,1-2H3,(H2,24,26)(H,25,27);2-3,6H,4-5,13H2,1H3,(H2,14,15);2-3,6H,4-5,11H2,1H3,(H,12,13);2H,1H3/t21-;11-;;/m00../s1.

What are the key properties of 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol?

2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol has a molecular weight of 915.10 g/mol, XLogP of 6.03, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol is sourced from PubChem (CID 159626930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).