6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one

C23H27N3O4S — CID 157201959

IUPAC6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one
SMILESCC1(C)CC(C)(C)c2c([nH]c3ccc(-c4nnc(CC5CCS(=O)(=O)C5)o4)cc23)C1=O
InChIInChI=1S/C23H27N3O4S/c1-22(2)12-23(3,4)20(27)19-18(22)15-10-14(5-6-16(15)24-19)21-26-25-17(30-21)9-13-7-8-31(28,29)11-13/h5-6,10,13,24H,7-9,11-12H2,1-4H3
InChIKeyJIVQFZOLTXDRHM-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.09
Rot. Bonds3

About 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one

6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one (PubChem CID 157201959) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one.

Molecular Properties

Compound Name6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one
PubChem CID157201959
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one
SMILESCC1(C)CC(C)(C)c2c([nH]c3ccc(-c4nnc(CC5CCS(=O)(=O)C5)o4)cc23)C1=O
InChIInChI=1S/C23H27N3O4S/c1-22(2)12-23(3,4)20(27)19-18(22)15-10-14(5-6-16(15)24-19)21-26-25-17(30-21)9-13-7-8-31(28,29)11-13/h5-6,10,13,24H,7-9,11-12H2,1-4H3
InChIKeyJIVQFZOLTXDRHM-UHFFFAOYSA-N
XLogP4.09
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 654896
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(3,4-dimethyl-phenyl)-ethanone
CID 1374145
2-{[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
CID 1374134
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 652957
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(2,3,5,6-tetramethyl-phenyl)-ethanone
CID 1374146
2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1374135
1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1374139
2-{[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]thio}-N-(4-fluorobenzyl)acetamide
CID 1241652
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4394488
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1374144
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1374152
4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 1374155

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one?
The IUPAC name of 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one (CID 157201959) is 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one.
What is the SMILES notation for 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one?
The canonical SMILES for 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one is CC1(C)CC(C)(C)c2c([nH]c3ccc(-c4nnc(CC5CCS(=O)(=O)C5)o4)cc23)C1=O.
What is the InChIKey of 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one?
The InChIKey is JIVQFZOLTXDRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-22(2)12-23(3,4)20(27)19-18(22)15-10-14(5-6-16(15)24-19)21-26-25-17(30-21)9-13-7-8-31(28,29)11-13/h5-6,10,13,24H,7-9,11-12H2,1-4H3.
What are the key properties of 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one?
6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one has a molecular weight of 441.55 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one is sourced from PubChem (CID 157201959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).