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

C63H67BBrN8O10S2- — CID 164961028

IUPACmethane;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
SMILESC.C#CC#CC.C#C[CH2-].CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.O=C(OC1CCOCC1)n1ccc2ncc(Br)cc21
InChIInChI=1S/C24H22N4O4S.C17H21BN2O3S.C13H13BrN2O3.C5H4.C3H3.CH4/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-31-10-7-17;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)1-4-16(12)13(17)19-10-2-5-18-6-3-10;1-3-5-4-2;1-3-2;/h3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,27,29);7-10H,5-6H2,1-4H3,(H,19,20,21);1,4,7-8,10H,2-3,5-6H2;1H,2H3;1H,2H2;1H4/q;;;;-1;
InChIKeyBVMCEUQXQCRCRS-UHFFFAOYSA-N
MW1251.12 g/mol
LogP12.46
Rot. Bonds8

About 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

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 (PubChem CID 164961028) has the molecular formula C63H67BBrN8O10S2- and a molecular weight of 1251.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID164961028
Molecular FormulaC63H67BBrN8O10S2-
Molecular Weight1251.12 g/mol
Exact Mass1249.37
IUPAC Namemethane;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
SMILESC.C#CC#CC.C#C[CH2-].CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.O=C(OC1CCOCC1)n1ccc2ncc(Br)cc21
InChIInChI=1S/C24H22N4O4S.C17H21BN2O3S.C13H13BrN2O3.C5H4.C3H3.CH4/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-31-10-7-17;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)1-4-16(12)13(17)19-10-2-5-18-6-3-10;1-3-5-4-2;1-3-2;/h3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,27,29);7-10H,5-6H2,1-4H3,(H,19,20,21);1,4,7-8,10H,2-3,5-6H2;1H,2H3;1H,2H2;1H4/q;;;;-1;
InChIKeyBVMCEUQXQCRCRS-UHFFFAOYSA-N
XLogP12.46
TPSA209.14 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.12
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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 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 with MolForge

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Related Compounds

Cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 159257352
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
Cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 165039423
cyclohexyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-4-cyclopropyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate;cyclohexyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate;cyclohexyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-4-ethyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate;oxan-4-yl 7-(2-acetamido-1,3-benzothiazol-6-yl)-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
CID 157194932
Oxan-4-yl 6-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 157797161
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C#CC#CC.C#C[CH2-].CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.O=C(OC1CCOCC1)n1ccc2ncc(Br)cc21.
What is the InChIKey of 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?
The InChIKey is BVMCEUQXQCRCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S.C17H21BN2O3S.C13H13BrN2O3.C5H4.C3H3.CH4/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-31-10-7-17;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)1-4-16(12)13(17)19-10-2-5-18-6-3-10;1-3-5-4-2;1-3-2;/h3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,27,29);7-10H,5-6H2,1-4H3,(H,19,20,21);1,4,7-8,10H,2-3,5-6H2;1H,2H3;1H,2H2;1H4/q;;;;-1;.
What are the key properties of 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?
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 has a molecular weight of 1251.12 g/mol, XLogP of 12.46, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164961028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).