1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

C16H22N2O3S — CID 137345310

IUPAC1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C16H22N2O3S/c19-15(11-14-3-1-10-22-14)17-5-2-6-18(8-7-17)16(20)13-4-9-21-12-13/h1,3,10,13H,2,4-9,11-12H2
InChIKeyXFIQAEAWZQEUDU-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.39
Rot. Bonds3

About 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 137345310) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID137345310
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C16H22N2O3S/c19-15(11-14-3-1-10-22-14)17-5-2-6-18(8-7-17)16(20)13-4-9-21-12-13/h1,3,10,13H,2,4-9,11-12H2
InChIKeyXFIQAEAWZQEUDU-UHFFFAOYSA-N
XLogP1.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 137338425
1-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 113003840
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 113004944
1-[4-(azepan-1-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110667085
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798609
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137337511
2-[4-(oxolane-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 86850684

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 137345310) is 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCN(C(=O)C2CCOC2)CC1.
What is the InChIKey of 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is XFIQAEAWZQEUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-15(11-14-3-1-10-22-14)17-5-2-6-18(8-7-17)16(20)13-4-9-21-12-13/h1,3,10,13H,2,4-9,11-12H2.
What are the key properties of 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 322.43 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 137345310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).