2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone

C20H23N3O2S — CID 136526983

IUPAC2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
SMILESCn1cccc1C1CCCCCN1C(=O)Cc1csc(-c2ccoc2)n1
InChIInChI=1S/C20H23N3O2S/c1-22-9-5-7-17(22)18-6-3-2-4-10-23(18)19(24)12-16-14-26-20(21-16)15-8-11-25-13-15/h5,7-9,11,13-14,18H,2-4,6,10,12H2,1H3
InChIKeyXDKKWQWBFSOFIJ-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.43
Rot. Bonds4

About 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone

2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone (PubChem CID 136526983) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
PubChem CID136526983
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
SMILESCn1cccc1C1CCCCCN1C(=O)Cc1csc(-c2ccoc2)n1
InChIInChI=1S/C20H23N3O2S/c1-22-9-5-7-17(22)18-6-3-2-4-10-23(18)19(24)12-16-14-26-20(21-16)15-8-11-25-13-15/h5,7-9,11,13-14,18H,2-4,6,10,12H2,1H3
InChIKeyXDKKWQWBFSOFIJ-UHFFFAOYSA-N
XLogP4.43
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95126946
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495719
1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 95132774
1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119175967
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685159
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120817102
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041
1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 51600193
1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 71983259
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569404

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone?
The IUPAC name of 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone (CID 136526983) is 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone?
The canonical SMILES for 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone is Cn1cccc1C1CCCCCN1C(=O)Cc1csc(-c2ccoc2)n1.
What is the InChIKey of 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone?
The InChIKey is XDKKWQWBFSOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-22-9-5-7-17(22)18-6-3-2-4-10-23(18)19(24)12-16-14-26-20(21-16)15-8-11-25-13-15/h5,7-9,11,13-14,18H,2-4,6,10,12H2,1H3.
What are the key properties of 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone?
2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone has a molecular weight of 369.49 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 136526983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).