4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide

C17H27N3O2S — CID 142556048

IUPAC4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide
SMILESCCOc1ccc(N2CCCN(C(=O)NCCSC)CC2)cc1
InChIInChI=1S/C17H27N3O2S/c1-3-22-16-7-5-15(6-8-16)19-10-4-11-20(13-12-19)17(21)18-9-14-23-2/h5-8H,3-4,9-14H2,1-2H3,(H,18,21)
InChIKeyPJXNRJJTWHEEMQ-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.67
Rot. Bonds6

About 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide

4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 142556048) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide
PubChem CID142556048
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide
SMILESCCOc1ccc(N2CCCN(C(=O)NCCSC)CC2)cc1
InChIInChI=1S/C17H27N3O2S/c1-3-22-16-7-5-15(6-8-16)19-10-4-11-20(13-12-19)17(21)18-9-14-23-2/h5-8H,3-4,9-14H2,1-2H3,(H,18,21)
InChIKeyPJXNRJJTWHEEMQ-UHFFFAOYSA-N
XLogP2.67
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898
N-[2-(4-ethoxyphenoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 22830514
4-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105585
2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 94287158
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113110019
ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate
CID 51129464
4-(4-propan-2-yloxyphenyl)-N-propylpiperazine-1-carboxamide
CID 113103271
N-[2-(4-ethylphenoxy)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 112972051
4-(4-ethoxybenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812417
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384
N-(3-acetamidophenyl)-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113113737
N-[2-(dimethylamino)ethyl]-4-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 113105867

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide (CID 142556048) is 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide is CCOc1ccc(N2CCCN(C(=O)NCCSC)CC2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is PJXNRJJTWHEEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-3-22-16-7-5-15(6-8-16)19-10-4-11-20(13-12-19)17(21)18-9-14-23-2/h5-8H,3-4,9-14H2,1-2H3,(H,18,21).
What are the key properties of 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide?
4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-N-(2-methylsulfanylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 142556048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).