methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate

C23H22FN3O4S — CID 45243461

IUPACmethyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)c3ccoc3)C2)n1
InChIInChI=1S/C23H22FN3O4S/c1-30-20(28)14-32-23-25-11-19(15-4-6-18(24)7-5-15)21(26-23)16-3-2-9-27(12-16)22(29)17-8-10-31-13-17/h4-8,10-11,13,16H,2-3,9,12,14H2,1H3
InChIKeyQJLGSPDHURSGKY-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.16
Rot. Bonds6

About methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate

methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 45243461) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
PubChem CID45243461
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Namemethyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)c3ccoc3)C2)n1
InChIInChI=1S/C23H22FN3O4S/c1-30-20(28)14-32-23-25-11-19(15-4-6-18(24)7-5-15)21(26-23)16-3-2-9-27(12-16)22(29)17-8-10-31-13-17/h4-8,10-11,13,16H,2-3,9,12,14H2,1H3
InChIKeyQJLGSPDHURSGKY-UHFFFAOYSA-N
XLogP4.16
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate with MolForge

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Related Compounds

methyl 2-[4-[(3S)-1-acetylpiperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42367761
methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 42330630
methyl 2-[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45172998
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45232159
methyl 2-[4-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42417590
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45194306
methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 42449507
[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 15947762
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148
[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 53185294
[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126424495
[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 122131096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (CID 45243461) is methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)c3ccoc3)C2)n1.
What is the InChIKey of methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is QJLGSPDHURSGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-30-20(28)14-32-23-25-11-19(15-4-6-18(24)7-5-15)21(26-23)16-3-2-9-27(12-16)22(29)17-8-10-31-13-17/h4-8,10-11,13,16H,2-3,9,12,14H2,1H3.
What are the key properties of methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 455.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 45243461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).