5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid

C77H82N20O14S6 — CID 157440118

IUPAC5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid
SMILESCC(C)N(C)c1nc2sc(C(=O)O)nc2nc1-c1cc2ccccc2o1.CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1-c1ccc2c(c1)OCO2.CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1-c1cccs1.CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1C1CCCC1.CC(C)c1nc2nc(C(=O)O)sc2nc1N1CCOCC1
InChIInChI=1S/C18H16N4O3S.C17H16N4O4S.C15H20N4O2S.C14H14N4O2S2.C13H16N4O3S/c1-9(2)22(3)15-13(12-8-10-6-4-5-7-11(10)25-12)19-14-16(21-15)26-17(20-14)18(23)24;1-8(2)21(3)14-12(9-4-5-10-11(6-9)25-7-24-10)18-13-15(20-14)26-16(19-13)17(22)23;1-8(2)19(3)12-10(9-6-4-5-7-9)16-11-13(18-12)22-14(17-11)15(20)21;1-7(2)18(3)11-9(8-5-4-6-21-8)15-10-12(17-11)22-13(16-10)14(19)20;1-7(2)8-10(17-3-5-20-6-4-17)16-11-9(14-8)15-12(21-11)13(18)19/h4-9H,1-3H3,(H,23,24);4-6,8H,7H2,1-3H3,(H,22,23);8-9H,4-7H2,1-3H3,(H,20,21);4-7H,1-3H3,(H,19,20);7H,3-6H2,1-2H3,(H,18,19)
InChIKeyBRONDJLHAGWWFM-UHFFFAOYSA-N
MW1704.03 g/mol
LogP15.46
Rot. Bonds19

About 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid

5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid (PubChem CID 157440118) has the molecular formula C77H82N20O14S6 and a molecular weight of 1704.03 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid
PubChem CID157440118
Molecular FormulaC77H82N20O14S6
Molecular Weight1704.03 g/mol
Exact Mass1702.46
IUPAC Name5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid
SMILESCC(C)N(C)c1nc2sc(C(=O)O)nc2nc1-c1cc2ccccc2o1.CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1-c1ccc2c(c1)OCO2.CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1-c1cccs1.CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1C1CCCC1.CC(C)c1nc2nc(C(=O)O)sc2nc1N1CCOCC1
InChIInChI=1S/C18H16N4O3S.C17H16N4O4S.C15H20N4O2S.C14H14N4O2S2.C13H16N4O3S/c1-9(2)22(3)15-13(12-8-10-6-4-5-7-11(10)25-12)19-14-16(21-15)26-17(20-14)18(23)24;1-8(2)21(3)14-12(9-4-5-10-11(6-9)25-7-24-10)18-13-15(20-14)26-16(19-13)17(22)23;1-8(2)19(3)12-10(9-6-4-5-7-9)16-11-13(18-12)22-14(17-11)15(20)21;1-7(2)18(3)11-9(8-5-4-6-21-8)15-10-12(17-11)22-13(16-10)14(19)20;1-7(2)8-10(17-3-5-20-6-4-17)16-11-9(14-8)15-12(21-11)13(18)19/h4-9H,1-3H3,(H,23,24);4-6,8H,7H2,1-3H3,(H,22,23);8-9H,4-7H2,1-3H3,(H,20,21);4-7H,1-3H3,(H,19,20);7H,3-6H2,1-2H3,(H,18,19)
InChIKeyBRONDJLHAGWWFM-UHFFFAOYSA-N
XLogP15.46
TPSA436.88 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001704.03
LogP ≤ 515.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-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 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid (CID 157440118) is 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid is CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1-c1cc2ccccc2o1.CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1-c1ccc2c(c1)OCO2.CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1-c1cccs1.CC(C)N(C)c1nc2sc(C(=O)O)nc2nc1C1CCCC1.CC(C)c1nc2nc(C(=O)O)sc2nc1N1CCOCC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid?
The InChIKey is BRONDJLHAGWWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S.C17H16N4O4S.C15H20N4O2S.C14H14N4O2S2.C13H16N4O3S/c1-9(2)22(3)15-13(12-8-10-6-4-5-7-11(10)25-12)19-14-16(21-15)26-17(20-14)18(23)24;1-8(2)21(3)14-12(9-4-5-10-11(6-9)25-7-24-10)18-13-15(20-14)26-16(19-13)17(22)23;1-8(2)19(3)12-10(9-6-4-5-7-9)16-11-13(18-12)22-14(17-11)15(20)21;1-7(2)18(3)11-9(8-5-4-6-21-8)15-10-12(17-11)22-13(16-10)14(19)20;1-7(2)8-10(17-3-5-20-6-4-17)16-11-9(14-8)15-12(21-11)13(18)19/h4-9H,1-3H3,(H,23,24);4-6,8H,7H2,1-3H3,(H,22,23);8-9H,4-7H2,1-3H3,(H,20,21);4-7H,1-3H3,(H,19,20);7H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid?
5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid has a molecular weight of 1704.03 g/mol, XLogP of 15.46, 19 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-(1-benzofuran-2-yl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;5-cyclopentyl-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-[methyl(propan-2-yl)amino]-5-thiophen-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid;6-morpholin-4-yl-5-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid is sourced from PubChem (CID 157440118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).