dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate

C76H84BrCs2N11O8S3 — CID 157473272

IUPACdicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate
SMILESBrc1nc2ccccc2s1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCNCC4)C3=O)c3ccccc32)cc1.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3s1)CC2.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCNCC2.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C25H26N4OS.C25H29N3O3S.C18H23N3O.C7H4BrNS.CH2O3.2Cs.H/c30-23-25(10-5-13-29(23)17-18-16-26-20-7-2-1-6-19(18)20)11-14-28(15-12-25)24-27-21-8-3-4-9-22(21)31-24;1-19-7-9-21(10-8-19)32(30,31)28-18-20(22-5-2-3-6-23(22)28)17-27-16-4-11-25(24(27)29)12-14-26-15-13-25;22-17-18(7-9-19-10-8-18)6-3-11-21(17)13-14-12-20-16-5-2-1-4-15(14)16;8-7-9-5-3-1-2-4-6(5)10-7;2-1-4-3;;;/h1-4,6-9,16,26H,5,10-15,17H2;2-3,5-10,18,26H,4,11-17H2,1H3;1-2,4-5,12,19-20H,3,6-11,13H2;1-4H;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyDULABTVNCGTRDO-UHFFFAOYSA-M
MW1721.49 g/mol
LogP7.14
Rot. Bonds10

About dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate

dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate (PubChem CID 157473272) has the molecular formula C76H84BrCs2N11O8S3 and a molecular weight of 1721.49 g/mol. Its IUPAC name is dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate.

Molecular Properties

Compound Namedicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate
PubChem CID157473272
Molecular FormulaC76H84BrCs2N11O8S3
Molecular Weight1721.49 g/mol
Exact Mass1719.30
IUPAC Namedicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate
SMILESBrc1nc2ccccc2s1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCNCC4)C3=O)c3ccccc32)cc1.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3s1)CC2.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCNCC2.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C25H26N4OS.C25H29N3O3S.C18H23N3O.C7H4BrNS.CH2O3.2Cs.H/c30-23-25(10-5-13-29(23)17-18-16-26-20-7-2-1-6-19(18)20)11-14-28(15-12-25)24-27-21-8-3-4-9-22(21)31-24;1-19-7-9-21(10-8-19)32(30,31)28-18-20(22-5-2-3-6-23(22)28)17-27-16-4-11-25(24(27)29)12-14-26-15-13-25;22-17-18(7-9-19-10-8-18)6-3-11-21(17)13-14-12-20-16-5-2-1-4-15(14)16;8-7-9-5-3-1-2-4-6(5)10-7;2-1-4-3;;;/h1-4,6-9,16,26H,5,10-15,17H2;2-3,5-10,18,26H,4,11-17H2,1H3;1-2,4-5,12,19-20H,3,6-11,13H2;1-4H;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyDULABTVNCGTRDO-UHFFFAOYSA-M
XLogP7.14
TPSA234.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.49
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-methylpyridine;2-(1H-indol-3-ylmethyl)-9-(6-methyl-2-pyridinyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-(6-methyl-2-pyridinyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 157152932

Frequently Asked Questions

What is the IUPAC name of dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate?
The IUPAC name of dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate (CID 157473272) is dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate.
What is the SMILES notation for dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate?
The canonical SMILES for dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate is Brc1nc2ccccc2s1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCNCC4)C3=O)c3ccccc32)cc1.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3s1)CC2.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCNCC2.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate?
The InChIKey is DULABTVNCGTRDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N4OS.C25H29N3O3S.C18H23N3O.C7H4BrNS.CH2O3.2Cs.H/c30-23-25(10-5-13-29(23)17-18-16-26-20-7-2-1-6-19(18)20)11-14-28(15-12-25)24-27-21-8-3-4-9-22(21)31-24;1-19-7-9-21(10-8-19)32(30,31)28-18-20(22-5-2-3-6-23(22)28)17-27-16-4-11-25(24(27)29)12-14-26-15-13-25;22-17-18(7-9-19-10-8-18)6-3-11-21(17)13-14-12-20-16-5-2-1-4-15(14)16;8-7-9-5-3-1-2-4-6(5)10-7;2-1-4-3;;;/h1-4,6-9,16,26H,5,10-15,17H2;2-3,5-10,18,26H,4,11-17H2,1H3;1-2,4-5,12,19-20H,3,6-11,13H2;1-4H;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate?
dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate has a molecular weight of 1721.49 g/mol, XLogP of 7.14, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-bromo-1,3-benzothiazole;hydride;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;oxido formate is sourced from PubChem (CID 157473272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).