2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

C17H31N5O2S — CID 110047862

IUPAC2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCc1nc(C(C)C)cs1
InChIInChI=1S/C17H31N5O2S/c1-6-24-9-7-8-18-17(20-11-16(23)22(4)5)19-10-15-21-14(12-25-15)13(2)3/h12-13H,6-11H2,1-5H3,(H2,18,19,20)
InChIKeyJAQWRAXHLTUXLH-UHFFFAOYSA-N
MW369.54 g/mol
LogP1.82
Rot. Bonds10

About 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110047862) has the molecular formula C17H31N5O2S and a molecular weight of 369.54 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110047862
Molecular FormulaC17H31N5O2S
Molecular Weight369.54 g/mol
Exact Mass369.22
IUPAC Name2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCc1nc(C(C)C)cs1
InChIInChI=1S/C17H31N5O2S/c1-6-24-9-7-8-18-17(20-11-16(23)22(4)5)19-10-15-21-14(12-25-15)13(2)3/h12-13H,6-11H2,1-5H3,(H2,18,19,20)
InChIKeyJAQWRAXHLTUXLH-UHFFFAOYSA-N
XLogP1.82
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 51.82
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111586668
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
2-[[(3-ethoxypropylamino)-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110978831
N,N-dimethyl-2-[[(1-phenylethylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 110047819
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111247906
2-[[(3-ethoxypropylamino)-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111517320
2-[[(3-ethoxypropylamino)-(furan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110938503
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
2-[[(3-ethoxypropylamino)-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517372
2-[[(butan-2-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110945426
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 110060145
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110047862) is 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\CC(=O)N(C)C)NCc1nc(C(C)C)cs1.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is JAQWRAXHLTUXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2S/c1-6-24-9-7-8-18-17(20-11-16(23)22(4)5)19-10-15-21-14(12-25-15)13(2)3/h12-13H,6-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 369.54 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110047862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).