methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate

C22H25NO4S — CID 121305227

IUPACmethyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate
SMILESCCC(=C1CCN(OC(=O)c2ccccc2)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C22H25NO4S/c1-4-18(20-15(2)19(14-28-20)22(25)26-3)16-10-12-23(13-11-16)27-21(24)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3
InChIKeyCHVDQRRLAYRAAG-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.87
Rot. Bonds5

About methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate

methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate (PubChem CID 121305227) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate
PubChem CID121305227
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Namemethyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate
SMILESCCC(=C1CCN(OC(=O)c2ccccc2)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C22H25NO4S/c1-4-18(20-15(2)19(14-28-20)22(25)26-3)16-10-12-23(13-11-16)27-21(24)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3
InChIKeyCHVDQRRLAYRAAG-UHFFFAOYSA-N
XLogP4.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate (CID 121305227) is methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate is CCC(=C1CCN(OC(=O)c2ccccc2)CC1)c1scc(C(=O)OC)c1C.
What is the InChIKey of methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate?
The InChIKey is CHVDQRRLAYRAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-18(20-15(2)19(14-28-20)22(25)26-3)16-10-12-23(13-11-16)27-21(24)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3.
What are the key properties of methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate?
methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 121305227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).