N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C23H22N2O3S2 — CID 86878265

IUPACN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESC#CCOc1cc(CNC(=O)c2ccc(SCc3csc(C)n3)cc2)ccc1OC
InChIInChI=1S/C23H22N2O3S2/c1-4-11-28-22-12-17(5-10-21(22)27-3)13-24-23(26)18-6-8-20(9-7-18)30-15-19-14-29-16(2)25-19/h1,5-10,12,14H,11,13,15H2,2-3H3,(H,24,26)
InChIKeyXTBKLHKVFGNZBF-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.69
Rot. Bonds9

About N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 86878265) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID86878265
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESC#CCOc1cc(CNC(=O)c2ccc(SCc3csc(C)n3)cc2)ccc1OC
InChIInChI=1S/C23H22N2O3S2/c1-4-11-28-22-12-17(5-10-21(22)27-3)13-24-23(26)18-6-8-20(9-7-18)30-15-19-14-29-16(2)25-19/h1,5-10,12,14H,11,13,15H2,2-3H3,(H,24,26)
InChIKeyXTBKLHKVFGNZBF-UHFFFAOYSA-N
XLogP4.69
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
CID 86878304
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24686006
2-(3,4-dimethoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110742865
N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 43042445
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55890708
3-bromo-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47290705
methyl 2-[2-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]phenoxy]acetate
CID 55866346
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932391
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 86878265) is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is C#CCOc1cc(CNC(=O)c2ccc(SCc3csc(C)n3)cc2)ccc1OC.
What is the InChIKey of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is XTBKLHKVFGNZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-4-11-28-22-12-17(5-10-21(22)27-3)13-24-23(26)18-6-8-20(9-7-18)30-15-19-14-29-16(2)25-19/h1,5-10,12,14H,11,13,15H2,2-3H3,(H,24,26).
What are the key properties of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 438.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 86878265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).