6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid

C88H76F5N21O11S5 — CID 157350059

IUPAC6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid
SMILESCN(c1cccnc1)c1nc2sc(C(=O)O)nc2nc1-c1ccc(F)cc1.CN(c1nc2sc(C(=O)O)nc2nc1-c1ccc(F)cc1)C1CCCCC1.O=C(O)c1nc2nc(-c3ccc(F)cc3)c(N3CCCCC3)nc2s1.O=C(O)c1nc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2s1.O=C(O)c1nc2nc(-c3ccc(F)cc3)c(N3CCOCC3)nc2s1
InChIInChI=1S/C19H19FN4O2S.C18H12FN5O2S.C18H17FN4O2S.C17H15FN4O2S.C16H13FN4O3S/c1-24(13-5-3-2-4-6-13)16-14(11-7-9-12(20)10-8-11)21-15-17(23-16)27-18(22-15)19(25)26;1-24(12-3-2-8-20-9-12)15-13(10-4-6-11(19)7-5-10)21-14-16(23-15)27-17(22-14)18(25)26;19-12-7-5-11(6-8-12)13-15(23-9-3-1-2-4-10-23)22-16-14(20-13)21-17(26-16)18(24)25;18-11-6-4-10(5-7-11)12-14(22-8-2-1-3-9-22)21-15-13(19-12)20-16(25-15)17(23)24;17-10-3-1-9(2-4-10)11-13(21-5-7-24-8-6-21)20-14-12(18-11)19-15(25-14)16(22)23/h7-10,13H,2-6H2,1H3,(H,25,26);2-9H,1H3,(H,25,26);5-8H,1-4,9-10H2,(H,24,25);4-7H,1-3,8-9H2,(H,23,24);1-4H,5-8H2,(H,22,23)
InChIKeyBHKQKTLTJFKDTG-UHFFFAOYSA-N
MW1859.04 g/mol
LogP18.09
Rot. Bonds17

About 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid

6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid (PubChem CID 157350059) has the molecular formula C88H76F5N21O11S5 and a molecular weight of 1859.04 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid
PubChem CID157350059
Molecular FormulaC88H76F5N21O11S5
Molecular Weight1859.04 g/mol
Exact Mass1857.46
IUPAC Name6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid
SMILESCN(c1cccnc1)c1nc2sc(C(=O)O)nc2nc1-c1ccc(F)cc1.CN(c1nc2sc(C(=O)O)nc2nc1-c1ccc(F)cc1)C1CCCCC1.O=C(O)c1nc2nc(-c3ccc(F)cc3)c(N3CCCCC3)nc2s1.O=C(O)c1nc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2s1.O=C(O)c1nc2nc(-c3ccc(F)cc3)c(N3CCOCC3)nc2s1
InChIInChI=1S/C19H19FN4O2S.C18H12FN5O2S.C18H17FN4O2S.C17H15FN4O2S.C16H13FN4O3S/c1-24(13-5-3-2-4-6-13)16-14(11-7-9-12(20)10-8-11)21-15-17(23-16)27-18(22-15)19(25)26;1-24(12-3-2-8-20-9-12)15-13(10-4-6-11(19)7-5-10)21-14-16(23-15)27-17(22-14)18(25)26;19-12-7-5-11(6-8-12)13-15(23-9-3-1-2-4-10-23)22-16-14(20-13)21-17(26-16)18(24)25;18-11-6-4-10(5-7-11)12-14(22-8-2-1-3-9-22)21-15-13(19-12)20-16(25-15)17(23)24;17-10-3-1-9(2-4-10)11-13(21-5-7-24-8-6-21)20-14-12(18-11)19-15(25-14)16(22)23/h7-10,13H,2-6H2,1H3,(H,25,26);2-9H,1H3,(H,25,26);5-8H,1-4,9-10H2,(H,24,25);4-7H,1-3,8-9H2,(H,23,24);1-4H,5-8H2,(H,22,23)
InChIKeyBHKQKTLTJFKDTG-UHFFFAOYSA-N
XLogP18.09
TPSA418.17 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms130
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.04
LogP ≤ 518.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Analyze 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid?
The IUPAC name of 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid (CID 157350059) is 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid is CN(c1cccnc1)c1nc2sc(C(=O)O)nc2nc1-c1ccc(F)cc1.CN(c1nc2sc(C(=O)O)nc2nc1-c1ccc(F)cc1)C1CCCCC1.O=C(O)c1nc2nc(-c3ccc(F)cc3)c(N3CCCCC3)nc2s1.O=C(O)c1nc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2s1.O=C(O)c1nc2nc(-c3ccc(F)cc3)c(N3CCOCC3)nc2s1.
What is the InChIKey of 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid?
The InChIKey is BHKQKTLTJFKDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S.C18H12FN5O2S.C18H17FN4O2S.C17H15FN4O2S.C16H13FN4O3S/c1-24(13-5-3-2-4-6-13)16-14(11-7-9-12(20)10-8-11)21-15-17(23-16)27-18(22-15)19(25)26;1-24(12-3-2-8-20-9-12)15-13(10-4-6-11(19)7-5-10)21-14-16(23-15)27-17(22-14)18(25)26;19-12-7-5-11(6-8-12)13-15(23-9-3-1-2-4-10-23)22-16-14(20-13)21-17(26-16)18(24)25;18-11-6-4-10(5-7-11)12-14(22-8-2-1-3-9-22)21-15-13(19-12)20-16(25-15)17(23)24;17-10-3-1-9(2-4-10)11-13(21-5-7-24-8-6-21)20-14-12(18-11)19-15(25-14)16(22)23/h7-10,13H,2-6H2,1H3,(H,25,26);2-9H,1H3,(H,25,26);5-8H,1-4,9-10H2,(H,24,25);4-7H,1-3,8-9H2,(H,23,24);1-4H,5-8H2,(H,22,23).
What are the key properties of 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid?
6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid has a molecular weight of 1859.04 g/mol, XLogP of 18.09, 17 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-[methyl(pyridin-3-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(4-fluorophenyl)-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid is sourced from PubChem (CID 157350059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).