2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

C23H21N3O2S — CID 1283422

IUPAC2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)o2)cc1
InChIInChI=1S/C23H21N3O2S/c1-15-10-12-16(13-11-15)22-24-25-23(28-22)29-14-21(27)26-19-8-4-2-6-17(19)18-7-3-5-9-20(18)26/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3
InChIKeySJBQUHVHBINDJN-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.31
Rot. Bonds4

About 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 1283422) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID1283422
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)o2)cc1
InChIInChI=1S/C23H21N3O2S/c1-15-10-12-16(13-11-15)22-24-25-23(28-22)29-14-21(27)26-19-8-4-2-6-17(19)18-7-3-5-9-20(18)26/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3
InChIKeySJBQUHVHBINDJN-UHFFFAOYSA-N
XLogP5.31
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 1283422) is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is Cc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)o2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is SJBQUHVHBINDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-10-12-16(13-11-15)22-24-25-23(28-22)29-14-21(27)26-19-8-4-2-6-17(19)18-7-3-5-9-20(18)26/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 403.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 1283422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).