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

C21H31N5OS — CID 111934743

IUPACN-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCCc1csc(C)n1
InChIInChI=1S/C21H31N5OS/c1-5-22-21(23-10-9-19-14-28-16(4)25-19)24-13-17-7-6-8-18(12-17)26-20(27)11-15(2)3/h6-8,12,14-15H,5,9-11,13H2,1-4H3,(H,26,27)(H2,22,23,24)
InChIKeyDPIFBZVKJHXZPD-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.73
Rot. Bonds9

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

N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 111934743) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
PubChem CID111934743
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC NameN-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCCc1csc(C)n1
InChIInChI=1S/C21H31N5OS/c1-5-22-21(23-10-9-19-14-28-16(4)25-19)24-13-17-7-6-8-18(12-17)26-20(27)11-15(2)3/h6-8,12,14-15H,5,9-11,13H2,1-4H3,(H,26,27)(H2,22,23,24)
InChIKeyDPIFBZVKJHXZPD-UHFFFAOYSA-N
XLogP3.73
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.73
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-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111192658
N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111932200
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111346281
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111932405
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934356
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932599
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934516
N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111942316
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110939018
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111407066

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide (CID 111934743) is N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCCc1csc(C)n1.
What is the InChIKey of N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is DPIFBZVKJHXZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-5-22-21(23-10-9-19-14-28-16(4)25-19)24-13-17-7-6-8-18(12-17)26-20(27)11-15(2)3/h6-8,12,14-15H,5,9-11,13H2,1-4H3,(H,26,27)(H2,22,23,24).
What are the key properties of N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide?
N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 401.58 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 111934743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).