N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C17H28IN5O2S — CID 111928752

IUPACN-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCNC(=O)c1cccs1.I
InChIInChI=1S/C17H27N5O2S.HI/c1-2-18-17(21-13-15(23)22-10-3-4-11-22)20-9-6-8-19-16(24)14-7-5-12-25-14;/h5,7,12H,2-4,6,8-11,13H2,1H3,(H,19,24)(H2,18,20,21);1H
InChIKeyBXTLWEMEOXMGLW-UHFFFAOYSA-N
MW493.42 g/mol
LogP1.66
Rot. Bonds8

About N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111928752) has the molecular formula C17H28IN5O2S and a molecular weight of 493.42 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111928752
Molecular FormulaC17H28IN5O2S
Molecular Weight493.42 g/mol
Exact Mass493.10
IUPAC NameN-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCNC(=O)c1cccs1.I
InChIInChI=1S/C17H27N5O2S.HI/c1-2-18-17(21-13-15(23)22-10-3-4-11-22)20-9-6-8-19-16(24)14-7-5-12-25-14;/h5,7,12H,2-4,6,8-11,13H2,1H3,(H,19,24)(H2,18,20,21);1H
InChIKeyBXTLWEMEOXMGLW-UHFFFAOYSA-N
XLogP1.66
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 51.66
H-Bond Donors ≤ 53
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

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N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111928752) is N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)NCCCNC(=O)c1cccs1.I.
What is the InChIKey of N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is BXTLWEMEOXMGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S.HI/c1-2-18-17(21-13-15(23)22-10-3-4-11-22)20-9-6-8-19-16(24)14-7-5-12-25-14;/h5,7,12H,2-4,6,8-11,13H2,1H3,(H,19,24)(H2,18,20,21);1H.
What are the key properties of N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 493.42 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111928752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).