CID 158230218

C55H82B142BrN7O12S4-7 — CID 158230218

IUPAC—
SMILESCC1(C)OB(c2ccc3nc(CC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCS(=O)(=O)CC3)CC4)cc2s1)C1CC1.O=C(OC1CCS(=O)(=O)CC1)N1CCc2ncc(Br)cc21.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B][BH3-])B([BH3-])[BH3-])B(B([B])[BH3-])B([BH3-])[BH3-].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B][BH3-]
InChIInChI=1S/C24H24N4O5S2.C18H22BNO3S.C13H15BrN2O4S.B69H18.B69.B3H3/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)34-23)16-11-20-18(25-13-16)5-8-28(20)24(30)33-17-6-9-35(31,32)10-7-17;1-17(2)18(3,4)23-19(22-17)12-7-8-13-15(9-12)24-16(20-13)10-14(21)11-5-6-11;14-9-7-12-11(15-8-9)1-4-16(12)13(17)20-10-2-5-21(18,19)6-3-10;2*1-36-54(37(2)3)63(55(38(4)5)39(6)7)67(62(52(32)33)53(34)35)69(66(60(48(24)25)49(26)27)61(50(28)29)51(30)31)68(64(56(40(8)9)41(10)11)57(42(12)13)43(14)15)65(58(44(16)17)45(18)19)59(46(20)21)47(22)23;1-3-2/h3-4,11-14,17H,1-2,5-10H2,(H,26,27,29);7-9,11H,5-6,10H2,1-4H3;7-8,10H,1-6H2;1-6H3;;1H3/q;;;-6;;-1
InChIKeyAELIOYCNIREFFP-UHFFFAOYSA-N
MW2776.77 g/mol
LogP-50.49
Rot. Bonds75

About CID 158230218

CID 158230218 (PubChem CID 158230218) has the molecular formula C55H82B142BrN7O12S4-7 and a molecular weight of 2776.77 g/mol.

Molecular Properties

Compound NameCID 158230218
PubChem CID158230218
Molecular FormulaC55H82B142BrN7O12S4-7
Molecular Weight2776.77 g/mol
Exact Mass2802.73
IUPAC Name—
SMILESCC1(C)OB(c2ccc3nc(CC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCS(=O)(=O)CC3)CC4)cc2s1)C1CC1.O=C(OC1CCS(=O)(=O)CC1)N1CCc2ncc(Br)cc21.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B][BH3-])B([BH3-])[BH3-])B(B([B])[BH3-])B([BH3-])[BH3-].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B][BH3-]
InChIInChI=1S/C24H24N4O5S2.C18H22BNO3S.C13H15BrN2O4S.B69H18.B69.B3H3/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)34-23)16-11-20-18(25-13-16)5-8-28(20)24(30)33-17-6-9-35(31,32)10-7-17;1-17(2)18(3,4)23-19(22-17)12-7-8-13-15(9-12)24-16(20-13)10-14(21)11-5-6-11;14-9-7-12-11(15-8-9)1-4-16(12)13(17)20-10-2-5-21(18,19)6-3-10;2*1-36-54(37(2)3)63(55(38(4)5)39(6)7)67(62(52(32)33)53(34)35)69(66(60(48(24)25)49(26)27)61(50(28)29)51(30)31)68(64(56(40(8)9)41(10)11)57(42(12)13)43(14)15)65(58(44(16)17)45(18)19)59(46(20)21)47(22)23;1-3-2/h3-4,11-14,17H,1-2,5-10H2,(H,26,27,29);7-9,11H,5-6,10H2,1-4H3;7-8,10H,1-6H2;1-6H3;;1H3/q;;;-6;;-1
InChIKeyAELIOYCNIREFFP-UHFFFAOYSA-N
XLogP-50.49
TPSA243.55 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds75
Heavy Atoms221
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002776.77
LogP ≤ 5-50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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Related Compounds

CID 161157625
CID 161157625
CID 157650771
CID 157650771
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
CID 158371155
CID 158371155
CID 159161059
CID 159161059
CID 160191217
CID 160191217
CID 160781957
CID 160781957
Cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 160974113
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
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 CID 158230218?
The IUPAC name of CID 158230218 (CID 158230218) is not available.
What is the SMILES notation for CID 158230218?
The canonical SMILES for CID 158230218 is CC1(C)OB(c2ccc3nc(CC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCS(=O)(=O)CC3)CC4)cc2s1)C1CC1.O=C(OC1CCS(=O)(=O)CC1)N1CCc2ncc(Br)cc21.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B][BH3-])B([BH3-])[BH3-])B(B([B])[BH3-])B([BH3-])[BH3-].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B][BH3-].
What is the InChIKey of CID 158230218?
The InChIKey is AELIOYCNIREFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S2.C18H22BNO3S.C13H15BrN2O4S.B69H18.B69.B3H3/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)34-23)16-11-20-18(25-13-16)5-8-28(20)24(30)33-17-6-9-35(31,32)10-7-17;1-17(2)18(3,4)23-19(22-17)12-7-8-13-15(9-12)24-16(20-13)10-14(21)11-5-6-11;14-9-7-12-11(15-8-9)1-4-16(12)13(17)20-10-2-5-21(18,19)6-3-10;2*1-36-54(37(2)3)63(55(38(4)5)39(6)7)67(62(52(32)33)53(34)35)69(66(60(48(24)25)49(26)27)61(50(28)29)51(30)31)68(64(56(40(8)9)41(10)11)57(42(12)13)43(14)15)65(58(44(16)17)45(18)19)59(46(20)21)47(22)23;1-3-2/h3-4,11-14,17H,1-2,5-10H2,(H,26,27,29);7-9,11H,5-6,10H2,1-4H3;7-8,10H,1-6H2;1-6H3;;1H3/q;;;-6;;-1.
What are the key properties of CID 158230218?
CID 158230218 has a molecular weight of 2776.77 g/mol, XLogP of -50.49, 75 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158230218 is sourced from PubChem (CID 158230218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).