carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C37H42N8O5S2 — CID 159563670

IUPACcarbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCC1CCc2nc(Nc3nc4cc(C(=O)COCCO)ccc4n3C)sc2C1.CC1CCc2nc(Nc3nc4ccccc4n3C)sc2C1.O=C=O
InChIInChI=1S/C20H24N4O3S.C16H18N4S.CO2/c1-12-3-5-14-18(9-12)28-20(22-14)23-19-21-15-10-13(4-6-16(15)24(19)2)17(26)11-27-8-7-25;1-10-7-8-12-14(9-10)21-16(18-12)19-15-17-11-5-3-4-6-13(11)20(15)2;2-1-3/h4,6,10,12,25H,3,5,7-9,11H2,1-2H3,(H,21,22,23);3-6,10H,7-9H2,1-2H3,(H,17,18,19);
InChIKeyMGXZAWBDBSLCTH-UHFFFAOYSA-N
MW742.93 g/mol
LogP6.40
Rot. Bonds9

About carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 159563670) has the molecular formula C37H42N8O5S2 and a molecular weight of 742.93 g/mol. Its IUPAC name is carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Namecarbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID159563670
Molecular FormulaC37H42N8O5S2
Molecular Weight742.93 g/mol
Exact Mass742.27
IUPAC Namecarbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCC1CCc2nc(Nc3nc4cc(C(=O)COCCO)ccc4n3C)sc2C1.CC1CCc2nc(Nc3nc4ccccc4n3C)sc2C1.O=C=O
InChIInChI=1S/C20H24N4O3S.C16H18N4S.CO2/c1-12-3-5-14-18(9-12)28-20(22-14)23-19-21-15-10-13(4-6-16(15)24(19)2)17(26)11-27-8-7-25;1-10-7-8-12-14(9-10)21-16(18-12)19-15-17-11-5-3-4-6-13(11)20(15)2;2-1-3/h4,6,10,12,25H,3,5,7-9,11H2,1-2H3,(H,21,22,23);3-6,10H,7-9H2,1-2H3,(H,17,18,19);
InChIKeyMGXZAWBDBSLCTH-UHFFFAOYSA-N
XLogP6.40
TPSA166.15 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

1-Methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 158930703
2-[(5-Fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
CID 157226187
1-Methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
CID 157274589
2-[(5,6-Difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
CID 157732988
carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 158259781
6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine;1-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazol-5-yl]pentan-1-one;2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-1-methylbenzimidazole-5-carboxylic acid;1-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-1-methylbenzimidazol-5-yl]ethanone
CID 158894450
bis(carbon dioxide);4,4-dimethylcyclohexan-1-one;(4,4-dimethylcyclohexen-1-yl)oxy-trimethylsilane;6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-amine;1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;6,6-dimethyl-N-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-1,3-benzothiazol-2-amine;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-amine
CID 159338979
2-(2-Hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone
CID 159563671
bis(carbon dioxide);N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;4-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one;4-methylcyclohexan-1-one;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;trimethyl-(4-methylcyclohexen-1-yl)oxysilane
CID 159915394
4-(2-Hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]butan-1-one
CID 159915395
2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
CID 162210134
carbon dioxide;N-(5-ethyl-1-methylbenzimidazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;4-methylcyclohexan-1-one;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid;6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;trimethyl-(4-methylcyclohexen-1-yl)oxysilane
CID 165001030

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 159563670) is carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is CC1CCc2nc(Nc3nc4cc(C(=O)COCCO)ccc4n3C)sc2C1.CC1CCc2nc(Nc3nc4ccccc4n3C)sc2C1.O=C=O.
What is the InChIKey of carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is MGXZAWBDBSLCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S.C16H18N4S.CO2/c1-12-3-5-14-18(9-12)28-20(22-14)23-19-21-15-10-13(4-6-16(15)24(19)2)17(26)11-27-8-7-25;1-10-7-8-12-14(9-10)21-16(18-12)19-15-17-11-5-3-4-6-13(11)20(15)2;2-1-3/h4,6,10,12,25H,3,5,7-9,11H2,1-2H3,(H,21,22,23);3-6,10H,7-9H2,1-2H3,(H,17,18,19);.
What are the key properties of carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 742.93 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone;6-methyl-N-(1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 159563670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).