1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine

C20H35N5OS — CID 111348216

IUPAC1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1csc(C(C)C)n1
InChIInChI=1S/C20H35N5OS/c1-4-21-20(23-12-10-17-15-27-19(24-17)16(2)3)22-11-8-14-25-13-7-5-6-9-18(25)26/h15-16H,4-14H2,1-3H3,(H2,21,22,23)
InChIKeyAMGUCQNPSQPJCE-UHFFFAOYSA-N
MW393.60 g/mol
LogP3.16
Rot. Bonds9

About 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine

1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111348216) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111348216
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC Name1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1csc(C(C)C)n1
InChIInChI=1S/C20H35N5OS/c1-4-21-20(23-12-10-17-15-27-19(24-17)16(2)3)22-11-8-14-25-13-7-5-6-9-18(25)26/h15-16H,4-14H2,1-3H3,(H2,21,22,23)
InChIKeyAMGUCQNPSQPJCE-UHFFFAOYSA-N
XLogP3.16
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine 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

1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146502
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348723
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111348128
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348366
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 109402638
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554317
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111348658
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886249
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 109392448
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111348216) is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCc1csc(C(C)C)n1.
What is the InChIKey of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is AMGUCQNPSQPJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS/c1-4-21-20(23-12-10-17-15-27-19(24-17)16(2)3)22-11-8-14-25-13-7-5-6-9-18(25)26/h15-16H,4-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 393.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111348216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).