2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C14H26IN5O2S — CID 111535758

IUPAC2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)NCc1ncc(CC)s1.I
InChIInChI=1S/C14H25N5O2S.HI/c1-4-11-8-17-13(22-11)10-19-14(15-5-2)18-9-12(20)16-6-7-21-3;/h8H,4-7,9-10H2,1-3H3,(H,16,20)(H2,15,18,19);1H
InChIKeyPZYBUOKQLAAOGP-UHFFFAOYSA-N
MW455.37 g/mol
LogP1.14
Rot. Bonds9

About 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111535758) has the molecular formula C14H26IN5O2S and a molecular weight of 455.37 g/mol. Its IUPAC name is 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111535758
Molecular FormulaC14H26IN5O2S
Molecular Weight455.37 g/mol
Exact Mass455.09
IUPAC Name2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)NCc1ncc(CC)s1.I
InChIInChI=1S/C14H25N5O2S.HI/c1-4-11-8-17-13(22-11)10-19-14(15-5-2)18-9-12(20)16-6-7-21-3;/h8H,4-7,9-10H2,1-3H3,(H,16,20)(H2,15,18,19);1H
InChIKeyPZYBUOKQLAAOGP-UHFFFAOYSA-N
XLogP1.14
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111535758) is 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCOC)NCc1ncc(CC)s1.I.
What is the InChIKey of 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is PZYBUOKQLAAOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2S.HI/c1-4-11-8-17-13(22-11)10-19-14(15-5-2)18-9-12(20)16-6-7-21-3;/h8H,4-7,9-10H2,1-3H3,(H,16,20)(H2,15,18,19);1H.
What are the key properties of 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 455.37 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111535758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).