N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide

C23H35N5O2S — CID 109456830

IUPACN-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C23H35N5O2S/c1-7-24-23(28(5)14-20-15-31-22(27-20)17(4)30-6)25-13-18-9-8-10-19(12-18)26-21(29)11-16(2)3/h8-10,12,15-17H,7,11,13-14H2,1-6H3,(H,24,25)(H,26,29)
InChIKeySQXYVVNSFXBJGY-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.43
Rot. Bonds10

About N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide

N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 109456830) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
PubChem CID109456830
Molecular FormulaC23H35N5O2S
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC NameN-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C23H35N5O2S/c1-7-24-23(28(5)14-20-15-31-22(27-20)17(4)30-6)25-13-18-9-8-10-19(12-18)26-21(29)11-16(2)3/h8-10,12,15-17H,7,11,13-14H2,1-6H3,(H,24,25)(H,26,29)
InChIKeySQXYVVNSFXBJGY-UHFFFAOYSA-N
XLogP4.43
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
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

3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109456627
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
1-[4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109456575
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109455269
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456844
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxy-3-methylphenyl)methyl]-1-methylguanidine
CID 109455918
3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109455812
3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455811
2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455553
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109456839
N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109454843

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide (CID 109456830) is N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is SQXYVVNSFXBJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-7-24-23(28(5)14-20-15-31-22(27-20)17(4)30-6)25-13-18-9-8-10-19(12-18)26-21(29)11-16(2)3/h8-10,12,15-17H,7,11,13-14H2,1-6H3,(H,24,25)(H,26,29).
What are the key properties of N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 445.63 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 109456830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).