6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C100H82BBr2ClN10O10S2-2 — CID 165086398

IUPAC6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;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.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Cl)OC1CCCCC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1)C1CC1.O=C(OC1CCCCC1)n1ccc2ncc(Br)cc21.[C-]#CC#CC#CC#CC#CC#CC#C[CH2-]
InChIInChI=1S/C25H24N4O3S.C17H21BN2O3S.C15H4.C15H2.C14H15BrN2O2.C7H5BrN2.C7H11ClO2/c30-23(15-6-7-15)28-24-27-20-9-8-16(13-22(20)33-24)17-12-21-19(26-14-17)10-11-29(21)25(31)32-18-4-2-1-3-5-18;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;2*1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;15-10-8-13-12(16-9-10)6-7-17(13)14(18)19-11-4-2-1-3-5-11;8-5-3-7-6(10-4-5)1-2-9-7;8-7(9)10-6-4-2-1-3-5-6/h8-15,18H,1-7H2,(H,27,28,30);7-10H,5-6H2,1-4H3,(H,19,20,21);1H,2H3;1H2;6-9,11H,1-5H2;1-4,9H;6H,1-5H2/q;;;-2;;;
InChIKeyVZCHQVCUAGISQV-UHFFFAOYSA-N
MW1854.02 g/mol
LogP19.15
Rot. Bonds9

About 6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 165086398) has the molecular formula C100H82BBr2ClN10O10S2-2 and a molecular weight of 1854.02 g/mol. Its IUPAC name is 6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Name6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID165086398
Molecular FormulaC100H82BBr2ClN10O10S2-2
Molecular Weight1854.02 g/mol
Exact Mass1850.38
IUPAC Name6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;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.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Cl)OC1CCCCC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1)C1CC1.O=C(OC1CCCCC1)n1ccc2ncc(Br)cc21.[C-]#CC#CC#CC#CC#CC#CC#C[CH2-]
InChIInChI=1S/C25H24N4O3S.C17H21BN2O3S.C15H4.C15H2.C14H15BrN2O2.C7H5BrN2.C7H11ClO2/c30-23(15-6-7-15)28-24-27-20-9-8-16(13-22(20)33-24)17-12-21-19(26-14-17)10-11-29(21)25(31)32-18-4-2-1-3-5-18;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;2*1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;15-10-8-13-12(16-9-10)6-7-17(13)14(18)19-11-4-2-1-3-5-11;8-5-3-7-6(10-4-5)1-2-9-7;8-7(9)10-6-4-2-1-3-5-6/h8-15,18H,1-7H2,(H,27,28,30);7-10H,5-6H2,1-4H3,(H,19,20,21);1H,2H3;1H2;6-9,11H,1-5H2;1-4,9H;6H,1-5H2/q;;;-2;;;
InChIKeyVZCHQVCUAGISQV-UHFFFAOYSA-N
XLogP19.15
TPSA245.66 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001854.02
LogP ≤ 519.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;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
cyclohexyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate;oxan-4-yl 7-(2-acetamido-1,3-benzothiazol-6-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-1-carboxylate;oxan-4-yl 7-(2-acetamido-1,3-benzothiazol-6-yl)-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate;oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-1-carboxylate;oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate
CID 158246505
CID 158371155
CID 158371155
CID 159161059
CID 159161059
CID 160191217
CID 160191217
CID 160781957
CID 160781957
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
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;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-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 165086398) is 6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;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-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;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-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;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.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Cl)OC1CCCCC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1)C1CC1.O=C(OC1CCCCC1)n1ccc2ncc(Br)cc21.[C-]#CC#CC#CC#CC#CC#CC#C[CH2-].
What is the InChIKey of 6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is VZCHQVCUAGISQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S.C17H21BN2O3S.C15H4.C15H2.C14H15BrN2O2.C7H5BrN2.C7H11ClO2/c30-23(15-6-7-15)28-24-27-20-9-8-16(13-22(20)33-24)17-12-21-19(26-14-17)10-11-29(21)25(31)32-18-4-2-1-3-5-18;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;2*1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;15-10-8-13-12(16-9-10)6-7-17(13)14(18)19-11-4-2-1-3-5-11;8-5-3-7-6(10-4-5)1-2-9-7;8-7(9)10-6-4-2-1-3-5-6/h8-15,18H,1-7H2,(H,27,28,30);7-10H,5-6H2,1-4H3,(H,19,20,21);1H,2H3;1H2;6-9,11H,1-5H2;1-4,9H;6H,1-5H2/q;;;-2;;;.
What are the key properties of 6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 1854.02 g/mol, XLogP of 19.15, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-pyrrolo[3,2-b]pyridine;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;pentadeca-1,3,5,7,9,11,13-heptayne;pentadeca-1,3,5,7,9,11,13-heptayne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 165086398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).