[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone

C25H24N2O3S — CID 78866460

IUPAC[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCC(c4nc5ccccc5o4)C3)sc2C)cc1
InChIInChI=1S/C25H24N2O3S/c1-16-20(17-9-11-19(29-2)12-10-17)14-23(31-16)25(28)27-13-5-6-18(15-27)24-26-21-7-3-4-8-22(21)30-24/h3-4,7-12,14,18H,5-6,13,15H2,1-2H3
InChIKeyJXKNKDUPOLXVCG-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.89
Rot. Bonds4

About [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone

[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone (PubChem CID 78866460) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone
PubChem CID78866460
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCC(c4nc5ccccc5o4)C3)sc2C)cc1
InChIInChI=1S/C25H24N2O3S/c1-16-20(17-9-11-19(29-2)12-10-17)14-23(31-16)25(28)27-13-5-6-18(15-27)24-26-21-7-3-4-8-22(21)30-24/h3-4,7-12,14,18H,5-6,13,15H2,1-2H3
InChIKeyJXKNKDUPOLXVCG-UHFFFAOYSA-N
XLogP5.89
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone with MolForge

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Related Compounds

[1-[4-(4-methoxyphenyl)-5-methylthiophene-2-carbonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 78869007
(2,6-dimethylmorpholin-4-yl)-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone
CID 78774228
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone
CID 87016631
3-(1,3-benzoxazol-2-yl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 75131700
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-fluoro-5-methyl-2-pyridinyl)methanone
CID 146075115
3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
CID 170506177
1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 38316652
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(methoxymethyl)-1,2-oxazol-4-yl]methanone
CID 126818021
[(3R)-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 99963924

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone?
The IUPAC name of [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone (CID 78866460) is [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone.
What is the SMILES notation for [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone?
The canonical SMILES for [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCCC(c4nc5ccccc5o4)C3)sc2C)cc1.
What is the InChIKey of [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone?
The InChIKey is JXKNKDUPOLXVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-16-20(17-9-11-19(29-2)12-10-17)14-23(31-16)25(28)27-13-5-6-18(15-27)24-26-21-7-3-4-8-22(21)30-24/h3-4,7-12,14,18H,5-6,13,15H2,1-2H3.
What are the key properties of [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone?
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone has a molecular weight of 432.55 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone is sourced from PubChem (CID 78866460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).