2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide

C17H23N5O2S — CID 111985247

IUPAC2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ncc(C)s1
InChIInChI=1S/C17H23N5O2S/c1-3-19-17(22-10-16-20-8-12(2)25-16)21-9-13-5-4-6-14(7-13)24-11-15(18)23/h4-8H,3,9-11H2,1-2H3,(H2,18,23)(H2,19,21,22)
InChIKeyNJOPOLYBPQWNBU-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.57
Rot. Bonds8

About 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111985247) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111985247
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ncc(C)s1
InChIInChI=1S/C17H23N5O2S/c1-3-19-17(22-10-16-20-8-12(2)25-16)21-9-13-5-4-6-14(7-13)24-11-15(18)23/h4-8H,3,9-11H2,1-2H3,(H2,18,23)(H2,19,21,22)
InChIKeyNJOPOLYBPQWNBU-UHFFFAOYSA-N
XLogP1.57
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111523174
2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852
3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111522848
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111522283
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523740
2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111998917
2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111987653
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111524960
2-[4-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111522224
4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111524449
1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524797

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide (CID 111985247) is 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ncc(C)s1.
What is the InChIKey of 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is NJOPOLYBPQWNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-3-19-17(22-10-16-20-8-12(2)25-16)21-9-13-5-4-6-14(7-13)24-11-15(18)23/h4-8H,3,9-11H2,1-2H3,(H2,18,23)(H2,19,21,22).
What are the key properties of 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 361.47 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111985247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).