1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C16H29N5S — CID 111516051

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ncc(C)s1
InChIInChI=1S/C16H29N5S/c1-14-12-19-15(22-14)13-20-16(17-2)18-8-7-11-21-9-5-3-4-6-10-21/h12H,3-11,13H2,1-2H3,(H2,17,18,20)
InChIKeyANXWUTLWNHBIMC-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.38
Rot. Bonds6

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111516051) has the molecular formula C16H29N5S and a molecular weight of 323.51 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111516051
Molecular FormulaC16H29N5S
Molecular Weight323.51 g/mol
Exact Mass323.21
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ncc(C)s1
InChIInChI=1S/C16H29N5S/c1-14-12-19-15(22-14)13-20-16(17-2)18-8-7-11-21-9-5-3-4-6-10-21/h12H,3-11,13H2,1-2H3,(H2,17,18,20)
InChIKeyANXWUTLWNHBIMC-UHFFFAOYSA-N
XLogP2.38
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.38
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-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]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

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111518827
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524954
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111523695
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524187
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523238
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519096
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515544
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523952
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111514528
1-(4-ethoxybutyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522288
2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512327
1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516391

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111516051) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(/NCCCN1CCCCCC1)NCc1ncc(C)s1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is ANXWUTLWNHBIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S/c1-14-12-19-15(22-14)13-20-16(17-2)18-8-7-11-21-9-5-3-4-6-10-21/h12H,3-11,13H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 323.51 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111516051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).