N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide

C24H25ClN6O2S — CID 138659117

IUPACN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide
SMILESC=Nc1ccc(NC2=NC(C)(C)CO2)cc1/C(=N/C)Nc1ccc(OCc2nccs2)c(Cl)c1
InChIInChI=1S/C24H25ClN6O2S/c1-24(2)14-33-23(31-24)30-15-5-7-19(26-3)17(11-15)22(27-4)29-16-6-8-20(18(25)12-16)32-13-21-28-9-10-34-21/h5-12H,3,13-14H2,1-2,4H3,(H,27,29)(H,30,31)
InChIKeyWGZSBZSUBPWBCB-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.77
Rot. Bonds7

About N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide

N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide (PubChem CID 138659117) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide
PubChem CID138659117
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC NameN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide
SMILESC=Nc1ccc(NC2=NC(C)(C)CO2)cc1/C(=N/C)Nc1ccc(OCc2nccs2)c(Cl)c1
InChIInChI=1S/C24H25ClN6O2S/c1-24(2)14-33-23(31-24)30-15-5-7-19(26-3)17(11-15)22(27-4)29-16-6-8-20(18(25)12-16)32-13-21-28-9-10-34-21/h5-12H,3,13-14H2,1-2,4H3,(H,27,29)(H,30,31)
InChIKeyWGZSBZSUBPWBCB-UHFFFAOYSA-N
XLogP5.77
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide?
The IUPAC name of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide (CID 138659117) is N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide?
The canonical SMILES for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide is C=Nc1ccc(NC2=NC(C)(C)CO2)cc1/C(=N/C)Nc1ccc(OCc2nccs2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide?
The InChIKey is WGZSBZSUBPWBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-24(2)14-33-23(31-24)30-15-5-7-19(26-3)17(11-15)22(27-4)29-16-6-8-20(18(25)12-16)32-13-21-28-9-10-34-21/h5-12H,3,13-14H2,1-2,4H3,(H,27,29)(H,30,31).
What are the key properties of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide?
N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide has a molecular weight of 497.02 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide is sourced from PubChem (CID 138659117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).