1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione

C21H26N2O2S — CID 3853424

IUPAC1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
SMILESCc1cc(C)c(C(=O)C(=O)N2CCCN(Cc3ccsc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O2S/c1-15-11-16(2)19(17(3)12-15)20(24)21(25)23-7-4-6-22(8-9-23)13-18-5-10-26-14-18/h5,10-12,14H,4,6-9,13H2,1-3H3
InChIKeySAPUTYZAADJBQN-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione

1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione (PubChem CID 3853424) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
PubChem CID3853424
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
SMILESCc1cc(C)c(C(=O)C(=O)N2CCCN(Cc3ccsc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O2S/c1-15-11-16(2)19(17(3)12-15)20(24)21(25)23-7-4-6-22(8-9-23)13-18-5-10-26-14-18/h5,10-12,14H,4,6-9,13H2,1-3H3
InChIKeySAPUTYZAADJBQN-UHFFFAOYSA-N
XLogP3.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 74224223
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3788667
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134711962
1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 23961062
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
N'-(4-methylbenzoyl)-4-(thiophen-3-ylmethyl)piperazine-1-carbohydrazide
CID 17412335
1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 3343047
(3-methylpyrrolidin-2-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 102778531
(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181515
(4-methylpiperidin-4-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 63122301

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?
The IUPAC name of 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione (CID 3853424) is 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione is Cc1cc(C)c(C(=O)C(=O)N2CCCN(Cc3ccsc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?
The InChIKey is SAPUTYZAADJBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15-11-16(2)19(17(3)12-15)20(24)21(25)23-7-4-6-22(8-9-23)13-18-5-10-26-14-18/h5,10-12,14H,4,6-9,13H2,1-3H3.
What are the key properties of 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?
1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione has a molecular weight of 370.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione is sourced from PubChem (CID 3853424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).