1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone

C21H23NO4S — CID 42458351

IUPAC1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)c3csc(C(C)=O)c3)C2)c(C)c1
InChIInChI=1S/C21H23NO4S/c1-13-9-17(26-3)6-7-18(13)20(24)15-5-4-8-22(11-15)21(25)16-10-19(14(2)23)27-12-16/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3/t15-/m0/s1
InChIKeyNGHQURHMFSNCMJ-HNNXBMFYSA-N
MW385.49 g/mol
LogP4.00
Rot. Bonds5

About 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone

1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 42458351) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID42458351
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)c3csc(C(C)=O)c3)C2)c(C)c1
InChIInChI=1S/C21H23NO4S/c1-13-9-17(26-3)6-7-18(13)20(24)15-5-4-8-22(11-15)21(25)16-10-19(14(2)23)27-12-16/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3/t15-/m0/s1
InChIKeyNGHQURHMFSNCMJ-HNNXBMFYSA-N
XLogP4.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

methyl 5-[(3R)-3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-5-oxopentanoate
CID 42245196
ethyl 2-[[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]amino]acetate
CID 45172649
1-[4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 45206143
[1-(3-methoxybenzoyl)piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394605
4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97197017
(6-methoxynaphthalen-2-yl)-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methanone
CID 24791502
(6-methoxynaphthalen-2-yl)-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methanone
CID 26390778
(2,4-dimethoxyphenyl)-[(3R)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
CID 95730182
[1-(2-methoxybenzoyl)piperidin-3-yl]-(4-methoxyphenyl)methanone
CID 110394690
1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 97138740
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
(4-methoxy-2-methylphenyl)-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 97143492

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone (CID 42458351) is 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone is COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3csc(C(C)=O)c3)C2)c(C)c1.
What is the InChIKey of 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is NGHQURHMFSNCMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-13-9-17(26-3)6-7-18(13)20(24)15-5-4-8-22(11-15)21(25)16-10-19(14(2)23)27-12-16/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 385.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 42458351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).