1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione

C16H17N3O4S — CID 30833869

IUPAC1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(Cc2nnc(SCCN3C(=O)CCC3=O)o2)cc1
InChIInChI=1S/C16H17N3O4S/c1-22-12-4-2-11(3-5-12)10-13-17-18-16(23-13)24-9-8-19-14(20)6-7-15(19)21/h2-5H,6-10H2,1H3
InChIKeyZPWKRRCVHJRKDM-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.91
Rot. Bonds7

About 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione

1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione (PubChem CID 30833869) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
PubChem CID30833869
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(Cc2nnc(SCCN3C(=O)CCC3=O)o2)cc1
InChIInChI=1S/C16H17N3O4S/c1-22-12-4-2-11(3-5-12)10-13-17-18-16(23-13)24-9-8-19-14(20)6-7-15(19)21/h2-5H,6-10H2,1H3
InChIKeyZPWKRRCVHJRKDM-UHFFFAOYSA-N
XLogP1.91
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 134066520
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46642495
3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964683
2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8510246
N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 9463404
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
CID 9457495
1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8505990
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione (CID 30833869) is 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione is COc1ccc(Cc2nnc(SCCN3C(=O)CCC3=O)o2)cc1.
What is the InChIKey of 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is ZPWKRRCVHJRKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-22-12-4-2-11(3-5-12)10-13-17-18-16(23-13)24-9-8-19-14(20)6-7-15(19)21/h2-5H,6-10H2,1H3.
What are the key properties of 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 347.40 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 30833869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).