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

C16H18N2O2S2 — CID 137337229

IUPAC1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C16H18N2O2S2/c19-15(11-14-3-1-9-22-14)17-5-2-6-18(8-7-17)16(20)13-4-10-21-12-13/h1,3-4,9-10,12H,2,5-8,11H2
InChIKeyYJAGRVOKIQUDMS-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.73
Rot. Bonds3

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

1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 137337229) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID137337229
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C16H18N2O2S2/c19-15(11-14-3-1-9-22-14)17-5-2-6-18(8-7-17)16(20)13-4-10-21-12-13/h1,3-4,9-10,12H,2,5-8,11H2
InChIKeyYJAGRVOKIQUDMS-UHFFFAOYSA-N
XLogP2.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108543938
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798609
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802567
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid
CID 60948619
3-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 54873741
N-[4-[4-(2-thiophen-2-ylacetyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110802540
2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 54873740
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137344997
benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate
CID 110798615

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 137337229) is 1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is YJAGRVOKIQUDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c19-15(11-14-3-1-9-22-14)17-5-2-6-18(8-7-17)16(20)13-4-10-21-12-13/h1,3-4,9-10,12H,2,5-8,11H2.
What are the key properties of 1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 334.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 137337229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).