methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate

C20H25N3O4S — CID 71707279

IUPACmethyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)c2ccc(CSc3nc(C)cc(C)n3)o2)CC1
InChIInChI=1S/C20H25N3O4S/c1-13-10-14(2)22-20(21-13)28-12-16-4-5-17(27-16)19(25)23-8-6-15(7-9-23)11-18(24)26-3/h4-5,10,15H,6-9,11-12H2,1-3H3
InChIKeySWAQJVDVFDBLDN-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.39
Rot. Bonds6

About methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate

methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate (PubChem CID 71707279) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate
PubChem CID71707279
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)c2ccc(CSc3nc(C)cc(C)n3)o2)CC1
InChIInChI=1S/C20H25N3O4S/c1-13-10-14(2)22-20(21-13)28-12-16-4-5-17(27-16)19(25)23-8-6-15(7-9-23)11-18(24)26-3/h4-5,10,15H,6-9,11-12H2,1-3H3
InChIKeySWAQJVDVFDBLDN-UHFFFAOYSA-N
XLogP3.39
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

[5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42825099
ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148069
ethyl (3S)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148068
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
(4-aminopiperidin-1-yl)-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone;dihydrochloride
CID 119373580
(5-chlorofuran-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551638
ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate
CID 1200770
[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42680021
[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 93148046
methyl 2-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]acetate
CID 169284591
5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119246211
2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide
CID 138046374

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate (CID 71707279) is methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)c2ccc(CSc3nc(C)cc(C)n3)o2)CC1.
What is the InChIKey of methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate?
The InChIKey is SWAQJVDVFDBLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-13-10-14(2)22-20(21-13)28-12-16-4-5-17(27-16)19(25)23-8-6-15(7-9-23)11-18(24)26-3/h4-5,10,15H,6-9,11-12H2,1-3H3.
What are the key properties of methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate?
methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate has a molecular weight of 403.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 71707279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).