2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide

C12H20N4S — CID 82431120

IUPAC2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(N2CCCCCC2)nc1CC
InChIInChI=1S/C12H20N4S/c1-2-9-10(11(13)14)17-12(15-9)16-7-5-3-4-6-8-16/h2-8H2,1H3,(H3,13,14)
InChIKeyLTIPMVHRJOIBJE-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.37
Rot. Bonds3

About 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide

2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide (PubChem CID 82431120) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide
PubChem CID82431120
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(N2CCCCCC2)nc1CC
InChIInChI=1S/C12H20N4S/c1-2-9-10(11(13)14)17-12(15-9)16-7-5-3-4-6-8-16/h2-8H2,1H3,(H3,13,14)
InChIKeyLTIPMVHRJOIBJE-UHFFFAOYSA-N
XLogP2.37
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide 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

4-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazole-5-carboximidamide
CID 82441854
2-tert-butyl-4-ethyl-1,3-thiazole-5-carboximidamide
CID 82429557
4-ethyl-2-propyl-1,3-thiazole-5-carboximidamide
CID 82428484
2-(4-ethyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetonitrile
CID 82430941
N-[[2-(azepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 55112709
(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82431131
1-(4-amino-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)propan-1-one
CID 96603841
N-[[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methoxyethanamine
CID 62765034
2-(4-ethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboximidamide
CID 82430088
propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
CID 116674041
(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methanamine
CID 46785718
(4-ethyl-2-thiomorpholin-4-yl-1,3-thiazol-5-yl)methanol
CID 62778641

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide?
The IUPAC name of 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide (CID 82431120) is 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide is [H]/N=C(\N)c1sc(N2CCCCCC2)nc1CC.
What is the InChIKey of 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide?
The InChIKey is LTIPMVHRJOIBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-2-9-10(11(13)14)17-12(15-9)16-7-5-3-4-6-8-16/h2-8H2,1H3,(H3,13,14).
What are the key properties of 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide?
2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide has a molecular weight of 252.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-ethyl-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 82431120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).