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

C23H22FN3O4S — CID 42330630

IUPACmethyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccco3)C2)n1
InChIInChI=1S/C23H22FN3O4S/c1-30-20(28)14-32-23-25-12-18(15-6-8-17(24)9-7-15)21(26-23)16-4-2-10-27(13-16)22(29)19-5-3-11-31-19/h3,5-9,11-12,16H,2,4,10,13-14H2,1H3/t16-/m0/s1
InChIKeyJVEXGONLWJNEDG-INIZCTEOSA-N
MW455.51 g/mol
LogP4.16
Rot. Bonds6

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

methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 42330630) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
PubChem CID42330630
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Namemethyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccco3)C2)n1
InChIInChI=1S/C23H22FN3O4S/c1-30-20(28)14-32-23-25-12-18(15-6-8-17(24)9-7-15)21(26-23)16-4-2-10-27(13-16)22(29)19-5-3-11-31-19/h3,5-9,11-12,16H,2,4,10,13-14H2,1H3/t16-/m0/s1
InChIKeyJVEXGONLWJNEDG-INIZCTEOSA-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-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate with MolForge

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Related Compounds

methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45243461
methyl 2-[4-[(3S)-1-acetylpiperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42367761
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45232159
methyl 2-[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45172998
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
furan-2-yl-[3-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 46952714
furan-2-yl-[3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 16670297
methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264218
[3-[(4-fluorophenyl)methoxy]piperidin-1-yl]-(furan-2-yl)methanone
CID 42844110
(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (CID 42330630) is methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccco3)C2)n1.
What is the InChIKey of methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is JVEXGONLWJNEDG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-30-20(28)14-32-23-25-12-18(15-6-8-17(24)9-7-15)21(26-23)16-4-2-10-27(13-16)22(29)19-5-3-11-31-19/h3,5-9,11-12,16H,2,4,10,13-14H2,1H3/t16-/m0/s1.
What are the key properties of methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-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-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 42330630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).