4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one

C27H32N2O2S — CID 139624912

IUPAC4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one
SMILESCOc1ccc(-c2nc(C(=O)CCCC3CCN(Cc4ccccc4)CC3)sc2C)cc1
InChIInChI=1S/C27H32N2O2S/c1-20-26(23-11-13-24(31-2)14-12-23)28-27(32-20)25(30)10-6-9-21-15-17-29(18-16-21)19-22-7-4-3-5-8-22/h3-5,7-8,11-14,21H,6,9-10,15-19H2,1-2H3
InChIKeyOMXXVCTTZUUWOU-UHFFFAOYSA-N
MW448.63 g/mol
LogP6.39
Rot. Bonds9

About 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one

4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one (PubChem CID 139624912) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one
PubChem CID139624912
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one
SMILESCOc1ccc(-c2nc(C(=O)CCCC3CCN(Cc4ccccc4)CC3)sc2C)cc1
InChIInChI=1S/C27H32N2O2S/c1-20-26(23-11-13-24(31-2)14-12-23)28-27(32-20)25(30)10-6-9-21-15-17-29(18-16-21)19-22-7-4-3-5-8-22/h3-5,7-8,11-14,21H,6,9-10,15-19H2,1-2H3
InChIKeyOMXXVCTTZUUWOU-UHFFFAOYSA-N
XLogP6.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one with MolForge

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 139624970
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoate
CID 83983363
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
N-(1-benzylpiperidin-4-yl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55913747
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 10562587
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one
CID 18620848
4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
CID 18620996
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethanamine
CID 15044920
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one (CID 139624912) is 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one is COc1ccc(-c2nc(C(=O)CCCC3CCN(Cc4ccccc4)CC3)sc2C)cc1.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one?
The InChIKey is OMXXVCTTZUUWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-20-26(23-11-13-24(31-2)14-12-23)28-27(32-20)25(30)10-6-9-21-15-17-29(18-16-21)19-22-7-4-3-5-8-22/h3-5,7-8,11-14,21H,6,9-10,15-19H2,1-2H3.
What are the key properties of 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one?
4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one has a molecular weight of 448.63 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one is sourced from PubChem (CID 139624912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).