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

C27H25FN2O3S — CID 23146265

IUPAC1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(CC2CCCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)oc2ccccc12
InChIInChI=1S/C27H25FN2O3S/c1-16(31)24-21-8-3-4-9-22(21)33-23(24)15-20-7-5-6-14-30(20)27(32)25-26(34-17(2)29-25)18-10-12-19(28)13-11-18/h3-4,8-13,20H,5-7,14-15H2,1-2H3
InChIKeyHSIYMLAQWNKCTK-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.44
Rot. Bonds5

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

1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone (PubChem CID 23146265) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone
PubChem CID23146265
Molecular FormulaC27H25FN2O3S
Molecular Weight476.57 g/mol
Exact Mass476.16
IUPAC Name1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(CC2CCCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)oc2ccccc12
InChIInChI=1S/C27H25FN2O3S/c1-16(31)24-21-8-3-4-9-22(21)33-23(24)15-20-7-5-6-14-30(20)27(32)25-26(34-17(2)29-25)18-10-12-19(28)13-11-18/h3-4,8-13,20H,5-7,14-15H2,1-2H3
InChIKeyHSIYMLAQWNKCTK-UHFFFAOYSA-N
XLogP6.44
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone (CID 23146265) is 1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone is CC(=O)c1c(CC2CCCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)oc2ccccc12.
What is the InChIKey of 1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone?
The InChIKey is HSIYMLAQWNKCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3S/c1-16(31)24-21-8-3-4-9-22(21)33-23(24)15-20-7-5-6-14-30(20)27(32)25-26(34-17(2)29-25)18-10-12-19(28)13-11-18/h3-4,8-13,20H,5-7,14-15H2,1-2H3.
What are the key properties of 1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone?
1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone has a molecular weight of 476.57 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 23146265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).