2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone

C21H23N3O2S2 — CID 22678387

IUPAC2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone
SMILESCOc1ncccc1CN1CCC(CC(=O)c2sccc2-c2nccs2)CC1
InChIInChI=1S/C21H23N3O2S2/c1-26-20-16(3-2-7-22-20)14-24-9-4-15(5-10-24)13-18(25)19-17(6-11-27-19)21-23-8-12-28-21/h2-3,6-8,11-12,15H,4-5,9-10,13-14H2,1H3
InChIKeyMDAUSWBNTRVDNH-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.76
Rot. Bonds7

About 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone

2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone (PubChem CID 22678387) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone
PubChem CID22678387
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone
SMILESCOc1ncccc1CN1CCC(CC(=O)c2sccc2-c2nccs2)CC1
InChIInChI=1S/C21H23N3O2S2/c1-26-20-16(3-2-7-22-20)14-24-9-4-15(5-10-24)13-18(25)19-17(6-11-27-19)21-23-8-12-28-21/h2-3,6-8,11-12,15H,4-5,9-10,13-14H2,1H3
InChIKeyMDAUSWBNTRVDNH-UHFFFAOYSA-N
XLogP4.76
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(piperidin-1-yl)-8-(5-(thiophen-2-yl)thiazol-2-yl)-4H-chromen-4-one
CID 44562272
2-(piperidin-1-yl)-8-(5-(thiophen-3-yl)thiazol-2-yl)-4H-chromen-4-one
CID 44562273
US9546152, example 37
CID 74222663
N-[(2-Methoxypyridin-3-YL)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 53184987
[3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone
CID 164631124
[2-[4-[6-(Dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
CID 15135687
1-[(2-Methoxy-3-pyridyl)methyl]-4-[2-oxo-2-(2-thienyl)ethyl]piperidine
CID 22678342
2-[2-[2-[1-[(2-Methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole
CID 22678360
2-Methoxy-3-[[4-[2-(3-phenylthiophen-2-yl)ethyl]piperidin-1-yl]methyl]pyridine
CID 22678442
2-Methoxy-3-[[4-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine
CID 22678491
[1-[(2-Methoxy-3-pyridinyl)methyl]piperidin-4-yl]-thiophen-2-ylmethanone
CID 22678517
2-Methoxy-3-[[4-(3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]pyridine
CID 22678522

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone?
The IUPAC name of 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone (CID 22678387) is 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone is COc1ncccc1CN1CCC(CC(=O)c2sccc2-c2nccs2)CC1.
What is the InChIKey of 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone?
The InChIKey is MDAUSWBNTRVDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-26-20-16(3-2-7-22-20)14-24-9-4-15(5-10-24)13-18(25)19-17(6-11-27-19)21-23-8-12-28-21/h2-3,6-8,11-12,15H,4-5,9-10,13-14H2,1H3.
What are the key properties of 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone?
2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone has a molecular weight of 413.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-[3-(1,3-thiazol-2-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 22678387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).