4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C99H118Cl4N36O14S3 — CID 159339777

About 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 159339777) has the molecular formula C99H118Cl4N36O14S3 and a molecular weight of 2274.28 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 159339777
• Molecular Formula: C99H118Cl4N36O14S3
• Molecular Weight: 2274.28 g/mol
• Exact Mass: 2270.75
• IUPAC Name: 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.CS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.Nc1nc(N)c(C(=O)/C=C2\CCC3(CCN(C(=O)CCCc4nc5ccccc5s4)CC3)N2)nc1Cl.Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCCc4[nH]nc5ccccc45)CC3)N2)nc1Cl
• InChI: InChI=1S/C26H33ClN10O5S.C25H30ClN9O5S.C25H28ClN7O2S.C23H27ClN10O2/c1-35(2)43(41,42)16-3-4-17-15(13-16)7-10-37(17)19(39)6-5-18(38)36-11-8-26(9-12-36)14-30-25(34-26)33-24(40)20-22(28)32-23(29)21(27)31-20;1-41(39,40)15-2-3-16-14(12-15)6-9-35(16)18(37)5-4-17(36)34-10-7-25(8-11-34)13-29-24(33-25)32-23(38)19-21(27)31-22(28)20(26)30-19;26-22-24(28)31-23(27)21(30-22)17(34)14-15-8-9-25(32-15)10-12-33(13-11-25)20(35)7-3-6-19-29-16-4-1-2-5-18(16)36-19;24-18-20(26)29-19(25)17(28-18)21(36)30-22-27-12-23(31-22)8-10-34(11-9-23)16(35)7-3-6-15-13-4-1-2-5-14(13)32-33-15/h3-4,13H,5-12,14H2,1-2H3,(H4,28,29,32)(H2,30,33,34,40);2-3,12H,4-11,13H2,1H3,(H4,27,28,31)(H2,29,32,33,38);1-2,4-5,14,32H,3,6-13H2,(H4,27,28,31);1-2,4-5H,3,6-12H2,(H,32,33)(H4,25,26,29)(H2,27,30,31,36)/b;;15-14+
• InChIKey: LFZMPFUYKBLNLJ-UBURETMFSA-N
• XLogP: 5.06
• TPSA: 735.80 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 22
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2274.28
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 159339777) is 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.CS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.Nc1nc(N)c(C(=O)/C=C2\CCC3(CCN(C(=O)CCCc4nc5ccccc5s4)CC3)N2)nc1Cl.Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCCc4[nH]nc5ccccc45)CC3)N2)nc1Cl.

What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is LFZMPFUYKBLNLJ-UBURETMFSA-N. The full InChI is InChI=1S/C26H33ClN10O5S.C25H30ClN9O5S.C25H28ClN7O2S.C23H27ClN10O2/c1-35(2)43(41,42)16-3-4-17-15(13-16)7-10-37(17)19(39)6-5-18(38)36-11-8-26(9-12-36)14-30-25(34-26)33-24(40)20-22(28)32-23(29)21(27)31-20;1-41(39,40)15-2-3-16-14(12-15)6-9-35(16)18(37)5-4-17(36)34-10-7-25(8-11-34)13-29-24(33-25)32-23(38)19-21(27)31-22(28)20(26)30-19;26-22-24(28)31-23(27)21(30-22)17(34)14-15-8-9-25(32-15)10-12-33(13-11-25)20(35)7-3-6-19-29-16-4-1-2-5-18(16)36-19;24-18-20(26)29-19(25)17(28-18)21(36)30-22-27-12-23(31-22)8-10-34(11-9-23)16(35)7-3-6-15-13-4-1-2-5-14(13)32-33-15/h3-4,13H,5-12,14H2,1-2H3,(H4,28,29,32)(H2,30,33,34,40);2-3,12H,4-11,13H2,1H3,(H4,27,28,31)(H2,29,32,33,38);1-2,4-5,14,32H,3,6-13H2,(H4,27,28,31);1-2,4-5H,3,6-12H2,(H,32,33)(H4,25,26,29)(H2,27,30,31,36)/b;;15-14+;.

What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 2274.28 g/mol, XLogP of 5.06, 22 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2H-indazol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 159339777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).