N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide

C21H25F2N5O3S — CID 126488639

About N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide

N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide (PubChem CID 126488639) has the molecular formula C21H25F2N5O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
• PubChem CID: 126488639
• Molecular Formula: C21H25F2N5O3S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.16
• IUPAC Name: N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
• SMILES: COC[C@@]1(C)C[C@@](C)(c2cc(NC(=O)c3cnc(OCCF)cn3)ccc2F)N=C(N)S1
• InChI: InChI=1S/C21H25F2N5O3S/c1-20(12-30-3)11-21(2,28-19(24)32-20)14-8-13(4-5-15(14)23)27-18(29)16-9-26-17(10-25-16)31-7-6-22/h4-5,8-10H,6-7,11-12H2,1-3H3,(H2,24,28)(H,27,29)/t20-,21+/m1/s1
• InChIKey: YPDZIRGKLCWXAV-RTWAWAEBSA-N
• XLogP: 3.29
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide (CID 126488639) is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-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-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide is COC[C@@]1(C)C[C@@](C)(c2cc(NC(=O)c3cnc(OCCF)cn3)ccc2F)N=C(N)S1.

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

The InChIKey is YPDZIRGKLCWXAV-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H25F2N5O3S/c1-20(12-30-3)11-21(2,28-19(24)32-20)14-8-13(4-5-15(14)23)27-18(29)16-9-26-17(10-25-16)31-7-6-22/h4-5,8-10H,6-7,11-12H2,1-3H3,(H2,24,28)(H,27,29)/t20-,21+/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-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?

N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.29, 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-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 126488639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).