tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one

C56H71BrN14O6S2 — CID 160990844

About tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one

tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one (PubChem CID 160990844) has the molecular formula C56H71BrN14O6S2 and a molecular weight of 1180.31 g/mol. Its IUPAC name is tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one
• PubChem CID: 160990844
• Molecular Formula: C56H71BrN14O6S2
• Molecular Weight: 1180.31 g/mol
• Exact Mass: 1178.43
• IUPAC Name: tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one
• SMILES: C.C.C.CC(C)(C)OC(=O)N1CC2(CCN(c3ccncc3NC(=O)c3csc(Br)n3)CC2)C1.Cn1c(=O)[nH]c2ccccc21.Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCC4(CC3)CNC4)cs2)c2ccccc21
• InChI: InChI=1S/C24H25N7O2S.C21H26BrN5O3S.C8H8N2O.3CH4/c1-29-19-4-2-3-5-20(19)31(23(29)33)22-28-17(13-34-22)21(32)27-16-12-25-9-6-18(16)30-10-7-24(8-11-30)14-26-15-24;1-20(2,3)30-19(29)27-12-21(13-27)5-8-26(9-6-21)16-4-7-23-10-14(16)24-17(28)15-11-31-18(22)25-15;1-10-7-5-3-2-4-6(7)9-8(10)11;;;/h2-6,9,12-13,26H,7-8,10-11,14-15H2,1H3,(H,27,32);4,7,10-11H,5-6,8-9,12-13H2,1-3H3,(H,24,28);2-5H,1H3,(H,9,11);3*1H4
• InChIKey: TUPGCBRIWSZRGY-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 222.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.31
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one?

The IUPAC name of tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one (CID 160990844) is tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one.

What is the SMILES notation for tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one?

The canonical SMILES for tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one is C.C.C.CC(C)(C)OC(=O)N1CC2(CCN(c3ccncc3NC(=O)c3csc(Br)n3)CC2)C1.Cn1c(=O)[nH]c2ccccc21.Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCC4(CC3)CNC4)cs2)c2ccccc21.

What is the InChIKey of tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one?

The InChIKey is TUPGCBRIWSZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S.C21H26BrN5O3S.C8H8N2O.3CH4/c1-29-19-4-2-3-5-20(19)31(23(29)33)22-28-17(13-34-22)21(32)27-16-12-25-9-6-18(16)30-10-7-24(8-11-30)14-26-15-24;1-20(2,3)30-19(29)27-12-21(13-27)5-8-26(9-6-21)16-4-7-23-10-14(16)24-17(28)15-11-31-18(22)25-15;1-10-7-5-3-2-4-6(7)9-8(10)11;;;/h2-6,9,12-13,26H,7-8,10-11,14-15H2,1H3,(H,27,32);4,7,10-11H,5-6,8-9,12-13H2,1-3H3,(H,24,28);2-5H,1H3,(H,9,11);3*1H4.

What are the key properties of tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one?

tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one has a molecular weight of 1180.31 g/mol, XLogP of 9.79, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 160990844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).