[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone

C26H25FN2O2S — CID 23146308

IUPAC[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2Cc2oc3ccccc3c2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H25FN2O2S/c1-16-21-8-3-4-9-22(21)31-23(16)15-20-7-5-6-14-29(20)26(30)24-25(32-17(2)28-24)18-10-12-19(27)13-11-18/h3-4,8-13,20H,5-7,14-15H2,1-2H3
InChIKeyFVOZQVSXCNANPJ-UHFFFAOYSA-N
MW448.56 g/mol
LogP6.55
Rot. Bonds4

About [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone (PubChem CID 23146308) has the molecular formula C26H25FN2O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone
PubChem CID23146308
Molecular FormulaC26H25FN2O2S
Molecular Weight448.56 g/mol
Exact Mass448.16
IUPAC Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2Cc2oc3ccccc3c2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H25FN2O2S/c1-16-21-8-3-4-9-22(21)31-23(16)15-20-7-5-6-14-29(20)26(30)24-25(32-17(2)28-24)18-10-12-19(27)13-11-18/h3-4,8-13,20H,5-7,14-15H2,1-2H3
InChIKeyFVOZQVSXCNANPJ-UHFFFAOYSA-N
XLogP6.55
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone (CID 23146308) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone is Cc1nc(C(=O)N2CCCCC2Cc2oc3ccccc3c2C)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is FVOZQVSXCNANPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2S/c1-16-21-8-3-4-9-22(21)31-23(16)15-20-7-5-6-14-29(20)26(30)24-25(32-17(2)28-24)18-10-12-19(27)13-11-18/h3-4,8-13,20H,5-7,14-15H2,1-2H3.
What are the key properties of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone?
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 448.56 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 23146308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).