3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one

C21H26N2O2S — CID 110798620

IUPAC3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)Cc3cccs3)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-5-7-18(8-6-17)9-10-20(24)22-11-3-12-23(14-13-22)21(25)16-19-4-2-15-26-19/h2,4-8,15H,3,9-14,16H2,1H3
InChIKeyNCYWNQFFAKIFCN-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.29
Rot. Bonds5

About 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110798620) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110798620
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)Cc3cccs3)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-5-7-18(8-6-17)9-10-20(24)22-11-3-12-23(14-13-22)21(25)16-19-4-2-15-26-19/h2,4-8,15H,3,9-14,16H2,1H3
InChIKeyNCYWNQFFAKIFCN-UHFFFAOYSA-N
XLogP3.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]-2-thiophen-2-ylacetamide
CID 108554270
3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798624
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798611
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
1-pyrrolidin-1-yl-3-(4-thiophen-2-ylphenyl)propan-1-one
CID 155529982

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (CID 110798620) is 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCCN(C(=O)Cc3cccs3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is NCYWNQFFAKIFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-17-5-7-18(8-6-17)9-10-20(24)22-11-3-12-23(14-13-22)21(25)16-19-4-2-15-26-19/h2,4-8,15H,3,9-14,16H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 370.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110798620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).