N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

C169H149Cl2F3N22O16S4 — CID 159752316

About N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 159752316) has the molecular formula C169H149Cl2F3N22O16S4 and a molecular weight of 3000.36 g/mol. Its IUPAC name is N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

• Compound Name: N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
• PubChem CID: 159752316
• Molecular Formula: C169H149Cl2F3N22O16S4
• Molecular Weight: 3000.36 g/mol
• Exact Mass: 2996.97
• IUPAC Name: N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
• SMILES: CCN1C(=O)C2CC(C)(C(=O)Nc3nc(Cc4ccccc4)cs3)C1c1ccccc12.COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)N(C)C4c4ccccc45)n3)c2)cc1Cl.COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)N(C)C4c4ccccc45)n3)c2)cc1Cl.Cc1ccc2c(c1)C1CC(C)(C(=O)Nc3ncc(-c4ccc(F)c5ccccc45)[nH]3)C2N(C)C1=O.Cc1ccc2c(c1)C1CC(C)(C(=O)Nc3ncc(-c4ccc(F)c5ccccc45)[nH]3)C2NC1=O.Cc1cccc2c1C1NC(=O)C2CC1(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1
• InChI: InChI=1S/2C31H27ClN4O4S.C28H25FN4O2.C27H23FN4O2.C27H22FN3O2S.C25H25N3O2S/c2*1-31(15-22-20-9-4-5-10-21(20)26(31)36(2)28(22)38)29(39)35-30-34-24(16-41-30)17-7-6-8-18(13-17)27(37)33-19-11-12-25(40-3)23(32)14-19;1-15-8-9-19-20(12-15)21-13-28(2,24(19)33(3)25(21)34)26(35)32-27-30-14-23(31-27)18-10-11-22(29)17-7-5-4-6-16(17)18;1-14-7-8-18-19(11-14)20-12-27(2,23(18)31-24(20)33)25(34)32-26-29-13-22(30-26)17-9-10-21(28)16-6-4-3-5-15(16)17;1-14-6-5-9-18-19-12-27(2,23(22(14)18)30-24(19)32)25(33)31-26-29-21(13-34-26)17-10-11-20(28)16-8-4-3-7-15(16)17;1-3-28-21-19-12-8-7-11-18(19)20(22(28)29)14-25(21,2)23(30)27-24-26-17(15-31-24)13-16-9-5-4-6-10-16/h2*4-14,16,22,26H,15H2,1-3H3,(H,33,37)(H,34,35,39);4-12,14,21,24H,13H2,1-3H3,(H2,30,31,32,35);3-11,13,20,23H,12H2,1-2H3,(H,31,33)(H2,29,30,32,34);3-11,13,19,23H,12H2,1-2H3,(H,30,32)(H,29,31,33);4-12,15,20-21H,3,13-14H2,1-2H3,(H,26,27,30)
• InChIKey: NDUNGKUMPSBJLP-UHFFFAOYSA-N
• XLogP: 33.53
• TPSA: 499.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3000.36
LogP ≤ 5	33.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The IUPAC name of N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 159752316) is N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

What is the SMILES notation for N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The canonical SMILES for N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is CCN1C(=O)C2CC(C)(C(=O)Nc3nc(Cc4ccccc4)cs3)C1c1ccccc12.COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)N(C)C4c4ccccc45)n3)c2)cc1Cl.COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)N(C)C4c4ccccc45)n3)c2)cc1Cl.Cc1ccc2c(c1)C1CC(C)(C(=O)Nc3ncc(-c4ccc(F)c5ccccc45)[nH]3)C2N(C)C1=O.Cc1ccc2c(c1)C1CC(C)(C(=O)Nc3ncc(-c4ccc(F)c5ccccc45)[nH]3)C2NC1=O.Cc1cccc2c1C1NC(=O)C2CC1(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1.

What is the InChIKey of N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The InChIKey is NDUNGKUMPSBJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H27ClN4O4S.C28H25FN4O2.C27H23FN4O2.C27H22FN3O2S.C25H25N3O2S/c2*1-31(15-22-20-9-4-5-10-21(20)26(31)36(2)28(22)38)29(39)35-30-34-24(16-41-30)17-7-6-8-18(13-17)27(37)33-19-11-12-25(40-3)23(32)14-19;1-15-8-9-19-20(12-15)21-13-28(2,24(19)33(3)25(21)34)26(35)32-27-30-14-23(31-27)18-10-11-22(29)17-7-5-4-6-16(17)18;1-14-7-8-18-19(11-14)20-12-27(2,23(18)31-24(20)33)25(34)32-26-29-13-22(30-26)17-9-10-21(28)16-6-4-3-5-15(16)17;1-14-6-5-9-18-19-12-27(2,23(22(14)18)30-24(19)32)25(33)31-26-29-21(13-34-26)17-10-11-20(28)16-8-4-3-7-15(16)17;1-3-28-21-19-12-8-7-11-18(19)20(22(28)29)14-25(21,2)23(30)27-24-26-17(15-31-24)13-16-9-5-4-6-10-16/h2*4-14,16,22,26H,15H2,1-3H3,(H,33,37)(H,34,35,39);4-12,14,21,24H,13H2,1-3H3,(H2,30,31,32,35);3-11,13,20,23H,12H2,1-2H3,(H,31,33)(H2,29,30,32,34);3-11,13,19,23H,12H2,1-2H3,(H,30,32)(H,29,31,33);4-12,15,20-21H,3,13-14H2,1-2H3,(H,26,27,30).

What are the key properties of N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 3000.36 g/mol, XLogP of 33.53, 26 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-benzyl-1,3-thiazol-2-yl)-9-ethyl-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-4,9,12-trimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-6,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 159752316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).