1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone

C17H24N2O3S — CID 51078708

IUPAC1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCN(CC3CCCO3)CC2)s1
InChIInChI=1S/C17H24N2O3S/c1-13(20)15-5-6-16(23-15)17(21)19-8-3-7-18(9-10-19)12-14-4-2-11-22-14/h5-6,14H,2-4,7-12H2,1H3
InChIKeyQIEBPDUZQDZPBG-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.28
Rot. Bonds4

About 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone

1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 51078708) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID51078708
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCN(CC3CCCO3)CC2)s1
InChIInChI=1S/C17H24N2O3S/c1-13(20)15-5-6-16(23-15)17(21)19-8-3-7-18(9-10-19)12-14-4-2-11-22-14/h5-6,14H,2-4,7-12H2,1H3
InChIKeyQIEBPDUZQDZPBG-UHFFFAOYSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

8-(5-acetylthiophene-2-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97192442
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 95130228
(3-methyl-1,2-oxazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 94021683
(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 94083096
1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 137343339
(4-methylthiophen-2-yl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336998
2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 114014436
(3-aminothiophen-2-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 61115634
2-amino-2-cyclopropyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60963202
[4-(oxolan-2-ylmethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 78968015
(5-chlorofuran-2-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 103601974

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone (CID 51078708) is 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCCN(CC3CCCO3)CC2)s1.
What is the InChIKey of 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is QIEBPDUZQDZPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13(20)15-5-6-16(23-15)17(21)19-8-3-7-18(9-10-19)12-14-4-2-11-22-14/h5-6,14H,2-4,7-12H2,1H3.
What are the key properties of 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 336.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 51078708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).