1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C21H28N2O4S — CID 46448602

IUPAC1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCCN(Cc3cccs3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H28N2O4S/c1-25-18-12-16(13-19(26-2)21(18)27-3)14-20(24)23-8-5-7-22(9-10-23)15-17-6-4-11-28-17/h4,6,11-13H,5,7-10,14-15H2,1-3H3
InChIKeyMWSAZEMSIKMGET-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.05
Rot. Bonds7

About 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 46448602) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID46448602
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCCN(Cc3cccs3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H28N2O4S/c1-25-18-12-16(13-19(26-2)21(18)27-3)14-20(24)23-8-5-7-22(9-10-23)15-17-6-4-11-28-17/h4,6,11-13H,5,7-10,14-15H2,1-3H3
InChIKeyMWSAZEMSIKMGET-UHFFFAOYSA-N
XLogP3.05
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone with MolForge

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Related Compounds

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 27841620
1-(4-methyl-1,4-diazepan-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 78769321
2-(3,4-dimethoxyphenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364994
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
2-(3-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709212
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8833724
1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 23937651
N-[(2,3-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 55909350
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 79473499

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 46448602) is 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CCCN(Cc3cccs3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is MWSAZEMSIKMGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-25-18-12-16(13-19(26-2)21(18)27-3)14-20(24)23-8-5-7-22(9-10-23)15-17-6-4-11-28-17/h4,6,11-13H,5,7-10,14-15H2,1-3H3.
What are the key properties of 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 404.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 46448602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).