N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

C22H33N5OS — CID 111533551

IUPACN-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCCc1ncc(CC)s1
InChIInChI=1S/C22H33N5OS/c1-5-16(4)21(28)27-18-10-8-9-17(13-18)14-26-22(23-7-3)24-12-11-20-25-15-19(6-2)29-20/h8-10,13,15-16H,5-7,11-12,14H2,1-4H3,(H,27,28)(H2,23,24,26)
InChIKeyLKHIYFDNQFVTEX-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.99
Rot. Bonds10

About N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111533551) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111533551
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC NameN-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCCc1ncc(CC)s1
InChIInChI=1S/C22H33N5OS/c1-5-16(4)21(28)27-18-10-8-9-17(13-18)14-26-22(23-7-3)24-12-11-20-25-15-19(6-2)29-20/h8-10,13,15-16H,5-7,11-12,14H2,1-4H3,(H,27,28)(H2,23,24,26)
InChIKeyLKHIYFDNQFVTEX-UHFFFAOYSA-N
XLogP3.99
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111536089
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111536171
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111533114
methyl N-[4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111532347
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111894524
N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111338774
N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111531240
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532301
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111533816
N-[3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111400482
N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111363823

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (CID 111533551) is N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCCc1ncc(CC)s1.
What is the InChIKey of N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is LKHIYFDNQFVTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-5-16(4)21(28)27-18-10-8-9-17(13-18)14-26-22(23-7-3)24-12-11-20-25-15-19(6-2)29-20/h8-10,13,15-16H,5-7,11-12,14H2,1-4H3,(H,27,28)(H2,23,24,26).
What are the key properties of N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 415.61 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111533551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).