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

C23H23FN4O3S2 — CID 45241482

IUPACmethyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)c3csc(C)n3)C2)n1
InChIInChI=1S/C23H23FN4O3S2/c1-14-26-19(12-32-14)22(30)28-9-3-4-16(11-28)21-18(15-5-7-17(24)8-6-15)10-25-23(27-21)33-13-20(29)31-2/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3
InChIKeySADUQGQIJFXNBM-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.33
Rot. Bonds6

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

methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 45241482) has the molecular formula C23H23FN4O3S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
PubChem CID45241482
Molecular FormulaC23H23FN4O3S2
Molecular Weight486.59 g/mol
Exact Mass486.12
IUPAC Namemethyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)c3csc(C)n3)C2)n1
InChIInChI=1S/C23H23FN4O3S2/c1-14-26-19(12-32-14)22(30)28-9-3-4-16(11-28)21-18(15-5-7-17(24)8-6-15)10-25-23(27-21)33-13-20(29)31-2/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3
InChIKeySADUQGQIJFXNBM-UHFFFAOYSA-N
XLogP4.33
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (CID 45241482) is methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)c3csc(C)n3)C2)n1.
What is the InChIKey of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is SADUQGQIJFXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S2/c1-14-26-19(12-32-14)22(30)28-9-3-4-16(11-28)21-18(15-5-7-17(24)8-6-15)10-25-23(27-21)33-13-20(29)31-2/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3.
What are the key properties of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 486.59 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 45241482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).