N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide

C23H22F2N6O3S2 — CID 126488866

IUPACN-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide
SMILESCOC[C@]12CC1[C@@](C)(c1cc(NC(=O)c3cnc(OCc4nccs4)cn3)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C23H22F2N6O3S2/c1-22(16-7-23(16,11-33-2)36-21(26)31-22)13-5-12(6-14(24)19(13)25)30-20(32)15-8-29-17(9-28-15)34-10-18-27-3-4-35-18/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,26,31)(H,30,32)/t16?,22-,23-/m1/s1
InChIKeyJNDCTGPWXDLQIF-OWBZPZHYSA-N
MW532.60 g/mol
LogP3.72
Rot. Bonds8

About N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide

N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide (PubChem CID 126488866) has the molecular formula C23H22F2N6O3S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide
PubChem CID126488866
Molecular FormulaC23H22F2N6O3S2
Molecular Weight532.60 g/mol
Exact Mass532.12
IUPAC NameN-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide
SMILESCOC[C@]12CC1[C@@](C)(c1cc(NC(=O)c3cnc(OCc4nccs4)cn3)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C23H22F2N6O3S2/c1-22(16-7-23(16,11-33-2)36-21(26)31-22)13-5-12(6-14(24)19(13)25)30-20(32)15-8-29-17(9-28-15)34-10-18-27-3-4-35-18/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,26,31)(H,30,32)/t16?,22-,23-/m1/s1
InChIKeyJNDCTGPWXDLQIF-OWBZPZHYSA-N
XLogP3.72
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide (CID 126488866) is N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide is COC[C@]12CC1[C@@](C)(c1cc(NC(=O)c3cnc(OCc4nccs4)cn3)cc(F)c1F)N=C(N)S2.
What is the InChIKey of N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide?
The InChIKey is JNDCTGPWXDLQIF-OWBZPZHYSA-N. The full InChI is InChI=1S/C23H22F2N6O3S2/c1-22(16-7-23(16,11-33-2)36-21(26)31-22)13-5-12(6-14(24)19(13)25)30-20(32)15-8-29-17(9-28-15)34-10-18-27-3-4-35-18/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,26,31)(H,30,32)/t16?,22-,23-/m1/s1.
What are the key properties of N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide?
N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 126488866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).