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

C23H21N3O3S — CID 4534481

IUPAC2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)o1
InChIInChI=1S/C23H21N3O3S/c1-28-20-13-7-4-10-17(20)22-24-25-23(29-22)30-14-21(27)26-18-11-5-2-8-15(18)16-9-3-6-12-19(16)26/h2,4-5,7-8,10-11,13H,3,6,9,12,14H2,1H3
InChIKeyWQSXLPXHPSWAQT-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.01
Rot. Bonds5

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

2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 4534481) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID4534481
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)o1
InChIInChI=1S/C23H21N3O3S/c1-28-20-13-7-4-10-17(20)22-24-25-23(29-22)30-14-21(27)26-18-11-5-2-8-15(18)16-9-3-6-12-19(16)26/h2,4-5,7-8,10-11,13H,3,6,9,12,14H2,1H3
InChIKeyWQSXLPXHPSWAQT-UHFFFAOYSA-N
XLogP5.01
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
CID 4222245
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 866853
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9484090
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 5106298
ethyl 4-[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 3239774
N-cyclopentyl-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78765869
[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32972236
1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3652635
methyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4283660
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 47018115
ethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5104870
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4543473

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 4534481) is 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is COc1ccccc1-c1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)o1.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is WQSXLPXHPSWAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-28-20-13-7-4-10-17(20)22-24-25-23(29-22)30-14-21(27)26-18-11-5-2-8-15(18)16-9-3-6-12-19(16)26/h2,4-5,7-8,10-11,13H,3,6,9,12,14H2,1H3.
What are the key properties of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 419.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 4534481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).