methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H22FN3O5S — CID 18775862

IUPACmethyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(C(C)Oc3ccccc3F)o2)c1C
InChIInChI=1S/C21H22FN3O5S/c1-10-16(20(27)28-5)11(2)23-17(10)18(26)13(4)31-21-25-24-19(30-21)12(3)29-15-9-7-6-8-14(15)22/h6-9,12-13,23H,1-5H3
InChIKeyKFXXLFQVZAOXRX-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.44
Rot. Bonds8

About methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 18775862) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID18775862
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Namemethyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(C(C)Oc3ccccc3F)o2)c1C
InChIInChI=1S/C21H22FN3O5S/c1-10-16(20(27)28-5)11(2)23-17(10)18(26)13(4)31-21-25-24-19(30-21)12(3)29-15-9-7-6-8-14(15)22/h6-9,12-13,23H,1-5H3
InChIKeyKFXXLFQVZAOXRX-UHFFFAOYSA-N
XLogP4.44
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2,4-dimethyl-5-[(2S)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7683128
methyl 2,4-dimethyl-5-[(2R)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 135881173
methyl 5-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7562566
methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 3000016
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 17392616
methyl 5-[(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7770608
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 98670194
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 32866417
methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 46813070
methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46613916
(2S)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 40608941
(2R)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7957737

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 18775862) is methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(C(C)Oc3ccccc3F)o2)c1C.
What is the InChIKey of methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KFXXLFQVZAOXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-10-16(20(27)28-5)11(2)23-17(10)18(26)13(4)31-21-25-24-19(30-21)12(3)29-15-9-7-6-8-14(15)22/h6-9,12-13,23H,1-5H3.
What are the key properties of methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18775862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).