N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide

C19H26ClN5OS — CID 109423728

IUPACN-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cc1Cl)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H26ClN5OS/c1-5-21-19(25(4)11-15-12-27-14(3)23-15)22-9-8-18(26)24-17-7-6-13(2)10-16(17)20/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,21,22)(H,24,26)
InChIKeyYOFXVJKNWAFJEZ-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.84
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide (PubChem CID 109423728) has the molecular formula C19H26ClN5OS and a molecular weight of 407.97 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide
PubChem CID109423728
Molecular FormulaC19H26ClN5OS
Molecular Weight407.97 g/mol
Exact Mass407.15
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cc1Cl)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H26ClN5OS/c1-5-21-19(25(4)11-15-12-27-14(3)23-15)22-9-8-18(26)24-17-7-6-13(2)10-16(17)20/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,21,22)(H,24,26)
InChIKeyYOFXVJKNWAFJEZ-UHFFFAOYSA-N
XLogP3.84
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.84
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide (CID 109423728) is N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)Nc1ccc(C)cc1Cl)N(C)Cc1csc(C)n1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide?
The InChIKey is YOFXVJKNWAFJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5OS/c1-5-21-19(25(4)11-15-12-27-14(3)23-15)22-9-8-18(26)24-17-7-6-13(2)10-16(17)20/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,21,22)(H,24,26).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide has a molecular weight of 407.97 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]propanamide is sourced from PubChem (CID 109423728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).