methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C25H27N3O5S — CID 144948264

IUPACmethyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2=O)c(Oc2ccc(-c3nnc(C(C)(C)OC)s3)cc2)c1
InChIInChI=1S/C25H27N3O5S/c1-25(2,32-4)24-27-26-22(34-24)16-9-11-19(12-10-16)33-20-14-17(23(30)31-3)7-8-18(20)15-28-13-5-6-21(28)29/h7-12,14H,5-6,13,15H2,1-4H3
InChIKeyBDXFESTWUXQLOX-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.79
Rot. Bonds8

About methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 144948264) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID144948264
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Namemethyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2=O)c(Oc2ccc(-c3nnc(C(C)(C)OC)s3)cc2)c1
InChIInChI=1S/C25H27N3O5S/c1-25(2,32-4)24-27-26-22(34-24)16-9-11-19(12-10-16)33-20-14-17(23(30)31-3)7-8-18(20)15-28-13-5-6-21(28)29/h7-12,14H,5-6,13,15H2,1-4H3
InChIKeyBDXFESTWUXQLOX-UHFFFAOYSA-N
XLogP4.79
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 118465401
3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123509027
3-[4-(5-methylpyrazin-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 144948040
methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454233
3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 118454102
1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454582
methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
CID 144948335
1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454392
1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 154214303
1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
CID 123947773
4-[[(4R)-4-methyl-2-oxoimidazolidin-1-yl]methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 144947959

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 144948264) is methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCCC2=O)c(Oc2ccc(-c3nnc(C(C)(C)OC)s3)cc2)c1.
What is the InChIKey of methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is BDXFESTWUXQLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-25(2,32-4)24-27-26-22(34-24)16-9-11-19(12-10-16)33-20-14-17(23(30)31-3)7-8-18(20)15-28-13-5-6-21(28)29/h7-12,14H,5-6,13,15H2,1-4H3.
What are the key properties of methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 481.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 144948264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).