6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C108H81BBr2N13O9S2- — CID 164948493

IUPAC6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESBrc1cnc2cc[nH]c2c1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.NC1CCOCC1.O=C(NC1CCOCC1)n1ccc2ncc(Br)cc21.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)NC5CCOCC5)c4c3)cc2s1)C1CC1.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C24H23N5O3S.C21H4.C21H3.C17H21BN2O3S.C13H14BrN3O2.C7H5BrN2.C5H11NO/c30-22(14-1-2-14)28-23-27-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-29(20)24(31)26-17-6-9-32-10-7-17;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;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;14-9-7-12-11(15-8-9)1-4-17(12)13(18)16-10-2-5-19-6-3-10;8-5-3-7-6(10-4-5)1-2-9-7;6-5-1-3-7-4-2-5/h3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,31)(H,27,28,30);1H,2H3;1H3;7-10H,5-6H2,1-4H3,(H,19,20,21);1,4,7-8,10H,2-3,5-6H2,(H,16,18);1-4,9H;5H,1-4,6H2/q;;-1;;;;
InChIKeyAEWPMFMWOPVAHL-UHFFFAOYSA-N
MW1939.67 g/mol
LogP13.62
Rot. Bonds8

About 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 164948493) has the molecular formula C108H81BBr2N13O9S2- and a molecular weight of 1939.67 g/mol. Its IUPAC name is 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Name6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID164948493
Molecular FormulaC108H81BBr2N13O9S2-
Molecular Weight1939.67 g/mol
Exact Mass1936.42
IUPAC Name6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESBrc1cnc2cc[nH]c2c1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.NC1CCOCC1.O=C(NC1CCOCC1)n1ccc2ncc(Br)cc21.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)NC5CCOCC5)c4c3)cc2s1)C1CC1.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C24H23N5O3S.C21H4.C21H3.C17H21BN2O3S.C13H14BrN3O2.C7H5BrN2.C5H11NO/c30-22(14-1-2-14)28-23-27-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-29(20)24(31)26-17-6-9-32-10-7-17;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;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;14-9-7-12-11(15-8-9)1-4-17(12)13(18)16-10-2-5-19-6-3-10;8-5-3-7-6(10-4-5)1-2-9-7;6-5-1-3-7-4-2-5/h3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,31)(H,27,28,30);1H,2H3;1H3;7-10H,5-6H2,1-4H3,(H,19,20,21);1,4,7-8,10H,2-3,5-6H2,(H,16,18);1-4,9H;5H,1-4,6H2/q;;-1;;;;
InChIKeyAEWPMFMWOPVAHL-UHFFFAOYSA-N
XLogP13.62
TPSA278.67 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001939.67
LogP ≤ 513.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)
CID 165016357
N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;oxan-4-yl 7-bromo-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate;oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157797188
3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 158123488
CID 158230218
CID 158230218
CID 158371155
CID 158371155
CID 159161059
CID 159161059
CID 160191217
CID 160191217
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-cyclopropylacetamide;N-[6-(5-amino-6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;5-bromo-2-methylpyridin-3-amine;2-cyclopropylacetic acid;methane;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 161377618
CID 161729856
CID 161729856
CID 162151090
CID 162151090
methane;oxan-4-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;penta-1,3-diyne;prop-1-yne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 164961028
CID 165000060
CID 165000060

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 164948493) is 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is Brc1cnc2cc[nH]c2c1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.NC1CCOCC1.O=C(NC1CCOCC1)n1ccc2ncc(Br)cc21.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)NC5CCOCC5)c4c3)cc2s1)C1CC1.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.
What is the InChIKey of 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is AEWPMFMWOPVAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S.C21H4.C21H3.C17H21BN2O3S.C13H14BrN3O2.C7H5BrN2.C5H11NO/c30-22(14-1-2-14)28-23-27-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-29(20)24(31)26-17-6-9-32-10-7-17;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;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;14-9-7-12-11(15-8-9)1-4-17(12)13(18)16-10-2-5-19-6-3-10;8-5-3-7-6(10-4-5)1-2-9-7;6-5-1-3-7-4-2-5/h3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,31)(H,27,28,30);1H,2H3;1H3;7-10H,5-6H2,1-4H3,(H,19,20,21);1,4,7-8,10H,2-3,5-6H2,(H,16,18);1-4,9H;5H,1-4,6H2/q;;-1;;;;.
What are the key properties of 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 1939.67 g/mol, XLogP of 13.62, 8 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 164948493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).