benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate

C19H22N2O3S — CID 110798615

IUPACbenzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H22N2O3S/c22-18(14-17-8-4-13-25-17)20-9-5-10-21(12-11-20)19(23)24-15-16-6-2-1-3-7-16/h1-4,6-8,13H,5,9-12,14-15H2
InChIKeyZHTKMAWDFNAVEP-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.16
Rot. Bonds4

About benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate

benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate (PubChem CID 110798615) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate
PubChem CID110798615
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namebenzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H22N2O3S/c22-18(14-17-8-4-13-25-17)20-9-5-10-21(12-11-20)19(23)24-15-16-6-2-1-3-7-16/h1-4,6-8,13H,5,9-12,14-15H2
InChIKeyZHTKMAWDFNAVEP-UHFFFAOYSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 110818649
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108546404
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate (CID 110798615) is benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate is O=C(Cc1cccs1)N1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate?
The InChIKey is ZHTKMAWDFNAVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-18(14-17-8-4-13-25-17)20-9-5-10-21(12-11-20)19(23)24-15-16-6-2-1-3-7-16/h1-4,6-8,13H,5,9-12,14-15H2.
What are the key properties of benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate?
benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110798615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).