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

C24H22FN3O2S — CID 23146389

IUPAC[2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2Cc2nc3ccccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H22FN3O2S/c1-15-26-22(23(31-15)16-9-11-17(25)12-10-16)24(29)28-13-5-4-6-18(28)14-21-27-19-7-2-3-8-20(19)30-21/h2-3,7-12,18H,4-6,13-14H2,1H3
InChIKeyXJGGXZJIWUORRT-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.64
Rot. Bonds4

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

[2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 23146389) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID23146389
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name[2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2Cc2nc3ccccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H22FN3O2S/c1-15-26-22(23(31-15)16-9-11-17(25)12-10-16)24(29)28-13-5-4-6-18(28)14-21-27-19-7-2-3-8-20(19)30-21/h2-3,7-12,18H,4-6,13-14H2,1H3
InChIKeyXJGGXZJIWUORRT-UHFFFAOYSA-N
XLogP5.64
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 23146389) is [2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCCC2Cc2nc3ccccc3o2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is XJGGXZJIWUORRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-15-26-22(23(31-15)16-9-11-17(25)12-10-16)24(29)28-13-5-4-6-18(28)14-21-27-19-7-2-3-8-20(19)30-21/h2-3,7-12,18H,4-6,13-14H2,1H3.
What are the key properties of [2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 435.52 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 23146389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).