N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide

C23H24FN7O4S — CID 118866137

About N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide

N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide (PubChem CID 118866137) has the molecular formula C23H24FN7O4S and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide
• PubChem CID: 118866137
• Molecular Formula: C23H24FN7O4S
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide
• SMILES: COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCc4nc(C)no4)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C23H24FN7O4S/c1-12-28-19(35-31-12)10-34-18-9-26-16(8-27-18)20(32)29-13-4-5-15(24)14(6-13)22(2)17-7-23(17,11-33-3)36-21(25)30-22/h4-6,8-9,17H,7,10-11H2,1-3H3,(H2,25,30)(H,29,32)/t17-,22+,23+/m0/s1
• InChIKey: OWNALXYNJCPAAT-JJEOQYAHSA-N
• XLogP: 2.82
• TPSA: 150.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide?

The IUPAC name of N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide (CID 118866137) is N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide is COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCc4nc(C)no4)cn3)ccc1F)N=C(N)S2.

What is the InChIKey of N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide?

The InChIKey is OWNALXYNJCPAAT-JJEOQYAHSA-N. The full InChI is InChI=1S/C23H24FN7O4S/c1-12-28-19(35-31-12)10-34-18-9-26-16(8-27-18)20(32)29-13-4-5-15(24)14(6-13)22(2)17-7-23(17,11-33-3)36-21(25)30-22/h4-6,8-9,17H,7,10-11H2,1-3H3,(H2,25,30)(H,29,32)/t17-,22+,23+/m0/s1.

What are the key properties of N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide?

N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 118866137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).