2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C20H36IN5OS — CID 111348723

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C20H35N5OS.HI/c1-5-21-19(23-14-16-15-27-18(24-16)20(2,3)4)22-11-9-13-25-12-8-6-7-10-17(25)26;/h15H,5-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyBXIXPIXOLOMIPX-UHFFFAOYSA-N
MW521.51 g/mol
LogP3.91
Rot. Bonds7

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348723) has the molecular formula C20H36IN5OS and a molecular weight of 521.51 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111348723
Molecular FormulaC20H36IN5OS
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C20H35N5OS.HI/c1-5-21-19(23-14-16-15-27-18(24-16)20(2,3)4)22-11-9-13-25-12-8-6-7-10-17(25)26;/h15H,5-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyBXIXPIXOLOMIPX-UHFFFAOYSA-N
XLogP3.91
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 53.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111348472
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111348216
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
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-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187412
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
N-[2-[[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928259
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111146787
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905639
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348723) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1csc(C(C)(C)C)n1)NCCCN1CCCCCC1=O.I.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is BXIXPIXOLOMIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS.HI/c1-5-21-19(23-14-16-15-27-18(24-16)20(2,3)4)22-11-9-13-25-12-8-6-7-10-17(25)26;/h15H,5-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 521.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).