1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

C22H27NO3S — CID 42286949

IUPAC1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCOc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3csc(C(C)=O)c3)C2)cc1C
InChIInChI=1S/C22H27NO3S/c1-14-8-19(9-15(2)22(14)26-4)21(25)18-6-5-7-23(12-18)11-17-10-20(16(3)24)27-13-17/h8-10,13,18H,5-7,11-12H2,1-4H3/t18-/m1/s1
InChIKeyQQOCDHUQMCACCP-GOSISDBHSA-N
MW385.53 g/mol
LogP4.67
Rot. Bonds6

About 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 42286949) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID42286949
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCOc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3csc(C(C)=O)c3)C2)cc1C
InChIInChI=1S/C22H27NO3S/c1-14-8-19(9-15(2)22(14)26-4)21(25)18-6-5-7-23(12-18)11-17-10-20(16(3)24)27-13-17/h8-10,13,18H,5-7,11-12H2,1-4H3/t18-/m1/s1
InChIKeyQQOCDHUQMCACCP-GOSISDBHSA-N
XLogP4.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42567289
(4-methoxy-3,5-dimethylphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45231207
N-[4-[[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 45207136
1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42564503
1-[4-[[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45188337
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
2-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 95556565
(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 45219638
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]methanone
CID 42513467
[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 26399109
[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45245584
[(3R)-1-cyclopentylpiperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 25279925

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 42286949) is 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3csc(C(C)=O)c3)C2)cc1C.
What is the InChIKey of 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is QQOCDHUQMCACCP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-14-8-19(9-15(2)22(14)26-4)21(25)18-6-5-7-23(12-18)11-17-10-20(16(3)24)27-13-17/h8-10,13,18H,5-7,11-12H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 385.53 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 42286949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).