N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide

C25H23F2N7O4S — CID 130435119

IUPACN-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
SMILESC[C@H]1[C@@](CF)(c2cc(NC(=O)c3cnc(OCc4ncco4)cn3)ccc2F)N=C(N)S[C@]1(C)c1cnco1
InChIInChI=1S/C25H23F2N7O4S/c1-14-24(2,19-9-29-13-38-19)39-23(28)34-25(14,12-26)16-7-15(3-4-17(16)27)33-22(35)18-8-32-20(10-31-18)37-11-21-30-5-6-36-21/h3-10,13-14H,11-12H2,1-2H3,(H2,28,34)(H,33,35)/t14-,24+,25+/m1/s1
InChIKeyWCQINKKLMMKWKO-CPXZRQHMSA-N
MW555.57 g/mol
LogP4.20
Rot. Bonds8

About N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide

N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide (PubChem CID 130435119) has the molecular formula C25H23F2N7O4S and a molecular weight of 555.57 g/mol. Its IUPAC name is N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
PubChem CID130435119
Molecular FormulaC25H23F2N7O4S
Molecular Weight555.57 g/mol
Exact Mass555.15
IUPAC NameN-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
SMILESC[C@H]1[C@@](CF)(c2cc(NC(=O)c3cnc(OCc4ncco4)cn3)ccc2F)N=C(N)S[C@]1(C)c1cnco1
InChIInChI=1S/C25H23F2N7O4S/c1-14-24(2,19-9-29-13-38-19)39-23(28)34-25(14,12-26)16-7-15(3-4-17(16)27)33-22(35)18-8-32-20(10-31-18)37-11-21-30-5-6-36-21/h3-10,13-14H,11-12H2,1-2H3,(H2,28,34)(H,33,35)/t14-,24+,25+/m1/s1
InChIKeyWCQINKKLMMKWKO-CPXZRQHMSA-N
XLogP4.20
TPSA154.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
CID 90372802
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(propan-2-yloxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488083
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(2,2,2-trifluoroethoxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488065
N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130434952
N-[3-[(4S,4aS,7S,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 160696094
N-[3-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carboxamide
CID 130435365
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-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 118866110
N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-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 126488404
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
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866462
N-[3-[2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685719

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide (CID 130435119) is N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide is C[C@H]1[C@@](CF)(c2cc(NC(=O)c3cnc(OCc4ncco4)cn3)ccc2F)N=C(N)S[C@]1(C)c1cnco1.
What is the InChIKey of N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?
The InChIKey is WCQINKKLMMKWKO-CPXZRQHMSA-N. The full InChI is InChI=1S/C25H23F2N7O4S/c1-14-24(2,19-9-29-13-38-19)39-23(28)34-25(14,12-26)16-7-15(3-4-17(16)27)33-22(35)18-8-32-20(10-31-18)37-11-21-30-5-6-36-21/h3-10,13-14H,11-12H2,1-2H3,(H2,28,34)(H,33,35)/t14-,24+,25+/m1/s1.
What are the key properties of N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide has a molecular weight of 555.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(1,3-oxazol-5-yl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 130435119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).