5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

C18H21N3O4S — CID 86616262

IUPAC5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(C2=NOC(C)(c3n[nH]c(=S)o3)C2)cc1OC1CCCC1
InChIInChI=1S/C18H21N3O4S/c1-18(16-19-20-17(26)24-16)10-13(21-25-18)11-7-8-14(22-2)15(9-11)23-12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H,20,26)
InChIKeyMQVVOOQYLCXIDU-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.10
Rot. Bonds5

About 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 86616262) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID86616262
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(C2=NOC(C)(c3n[nH]c(=S)o3)C2)cc1OC1CCCC1
InChIInChI=1S/C18H21N3O4S/c1-18(16-19-20-17(26)24-16)10-13(21-25-18)11-7-8-14(22-2)15(9-11)23-12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H,20,26)
InChIKeyMQVVOOQYLCXIDU-UHFFFAOYSA-N
XLogP4.10
TPSA81.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline
CID 11212688
3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile
CID 69449901
methyl (5R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 10640392
3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 59550970
1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one
CID 59550966
N-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methyl]-4-fluorobenzamide
CID 11339313
ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
CID 59550971
3-(3-cyclopentyloxy-4-methoxyphenyl)-8-(2-piperidin-1-ylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 11690765
3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-N-[(1S)-1-phenylethyl]-4H-1,2-oxazole-5-carboxamide
CID 70093544
[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 59550977
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 11304954
2-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(piperidine-1-carbonyl)-4H-1,2-oxazol-5-yl]-1-piperidin-1-ylethanone
CID 68687679

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 86616262) is 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is COc1ccc(C2=NOC(C)(c3n[nH]c(=S)o3)C2)cc1OC1CCCC1.
What is the InChIKey of 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is MQVVOOQYLCXIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-18(16-19-20-17(26)24-16)10-13(21-25-18)11-7-8-14(22-2)15(9-11)23-12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H,20,26).
What are the key properties of 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 375.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 86616262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).