3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

C19H18N4O3S2 — CID 135558334

IUPAC3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)c1
InChIInChI=1S/C19H18N4O3S2/c1-23(2)28(24,25)14-7-5-6-13(10-14)12-27-19-22-21-18(26-19)16-11-20-17-9-4-3-8-15(16)17/h3-11,20H,12H2,1-2H3
InChIKeyUYEQVJBNZWVRCP-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.76
Rot. Bonds6

About 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 135558334) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID135558334
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)c1
InChIInChI=1S/C19H18N4O3S2/c1-23(2)28(24,25)14-7-5-6-13(10-14)12-27-19-22-21-18(26-19)16-11-20-17-9-4-3-8-15(16)17/h3-11,20H,12H2,1-2H3
InChIKeyUYEQVJBNZWVRCP-UHFFFAOYSA-N
XLogP3.76
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N,N-Diethyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858944
N-tert-Butyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858948
[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid ethyl ester
CID 858960
3-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-1H-indole
CID 858964
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 5201155
2-(1H-indol-3-yl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 135908466
1-(2-Ethyl-piperidin-1-yl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 644615
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[2-(3-indolylidene)-3H-1,3,4-oxadiazol-5-yl]thio]ethanone
CID 645250
2-[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 645810
1-(2,6-Dimethyl-piperidin-1-yl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 649105
2-[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(2-methyl-piperidin-1-yl)-ethanone
CID 649370
N-Benzyl-N-(4-fluoro-phenyl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 652416

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (CID 135558334) is 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)c1.
What is the InChIKey of 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UYEQVJBNZWVRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-23(2)28(24,25)14-7-5-6-13(10-14)12-27-19-22-21-18(26-19)16-11-20-17-9-4-3-8-15(16)17/h3-11,20H,12H2,1-2H3.
What are the key properties of 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 414.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135558334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).