5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne

C99H78BBr2F6N13O8S5 — CID 164994004

About 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne

5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne (PubChem CID 164994004) has the molecular formula C99H78BBr2F6N13O8S5 and a molecular weight of 2022.74 g/mol. Its IUPAC name is 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne.

Molecular Properties

• Compound Name: 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
• PubChem CID: 164994004
• Molecular Formula: C99H78BBr2F6N13O8S5
• Molecular Weight: 2022.74 g/mol
• Exact Mass: 2019.31
• IUPAC Name: 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
• SMILES: C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.NC1CCC(F)(F)CC1.O=C(NC1CCC(F)(F)CC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.O=C(NC1CCC(F)(F)CC1)c1nsc2ncc(Br)cc12.O=C(O)c1nsc2ncc(Br)cc12
• InChI: InChI=1S/C30H2.C24H21F2N5O2S2.C17H21BN2O3S.C13H12BrF2N3OS.C7H3BrN2O2S.C6H11F2N.2CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;25-24(26)7-5-15(6-8-24)28-21(33)19-16-9-14(11-27-22(16)35-31-19)13-3-4-17-18(10-13)34-23(29-17)30-20(32)12-1-2-12;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;14-7-5-9-10(19-21-12(9)17-6-7)11(20)18-8-1-3-13(15,16)4-2-8;8-3-1-4-5(7(11)12)10-13-6(4)9-2-3;7-6(8)3-1-5(9)2-4-6;;/h1-2H;3-4,9-12,15H,1-2,5-8H2,(H,28,33)(H,29,30,32);7-10H,5-6H2,1-4H3,(H,19,20,21);5-6,8H,1-4H2,(H,18,20);1-2H,(H,11,12);5H,1-4,9H2;2*1H4
• InChIKey: HHAUPDGNDKKULD-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 301.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2022.74
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?

The IUPAC name of 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne (CID 164994004) is 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne.

What is the SMILES notation for 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?

The canonical SMILES for 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne is C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.NC1CCC(F)(F)CC1.O=C(NC1CCC(F)(F)CC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.O=C(NC1CCC(F)(F)CC1)c1nsc2ncc(Br)cc12.O=C(O)c1nsc2ncc(Br)cc12.

What is the InChIKey of 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?

The InChIKey is HHAUPDGNDKKULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H2.C24H21F2N5O2S2.C17H21BN2O3S.C13H12BrF2N3OS.C7H3BrN2O2S.C6H11F2N.2CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;25-24(26)7-5-15(6-8-24)28-21(33)19-16-9-14(11-27-22(16)35-31-19)13-3-4-17-18(10-13)34-23(29-17)30-20(32)12-1-2-12;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;14-7-5-9-10(19-21-12(9)17-6-7)11(20)18-8-1-3-13(15,16)4-2-8;8-3-1-4-5(7(11)12)10-13-6(4)9-2-3;7-6(8)3-1-5(9)2-4-6;;/h1-2H;3-4,9-12,15H,1-2,5-8H2,(H,28,33)(H,29,30,32);7-10H,5-6H2,1-4H3,(H,19,20,21);5-6,8H,1-4H2,(H,18,20);1-2H,(H,11,12);5H,1-4,9H2;2*1H4.

What are the key properties of 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?

5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne has a molecular weight of 2022.74 g/mol, XLogP of 17.57, 11 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-bromo-[1,2]thiazolo[5,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;4,4-difluorocyclohexan-1-amine;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne is sourced from PubChem (CID 164994004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).