methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H22N6O3S2 — CID 3666822

IUPACmethyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1
InChIInChI=1S/C23H22N6O3S2/c1-29-19(12-24-22-26-18(13-33-22)15-7-4-3-5-8-15)27-28-23(29)34-14-20(30)25-17-10-6-9-16(11-17)21(31)32-2/h3-11,13H,12,14H2,1-2H3,(H,24,26)(H,25,30)
InChIKeyUBZAZYLKTWZGLO-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.07
Rot. Bonds9

About methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3666822) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3666822
Molecular FormulaC23H22N6O3S2
Molecular Weight494.60 g/mol
Exact Mass494.12
IUPAC Namemethyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1
InChIInChI=1S/C23H22N6O3S2/c1-29-19(12-24-22-26-18(13-33-22)15-7-4-3-5-8-15)27-28-23(29)34-14-20(30)25-17-10-6-9-16(11-17)21(31)32-2/h3-11,13H,12,14H2,1-2H3,(H,24,26)(H,25,30)
InChIKeyUBZAZYLKTWZGLO-UHFFFAOYSA-N
XLogP4.07
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate 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

N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23857854
N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1440505
N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3882356
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
(E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6041005
methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23800677
2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3206710
methyl 3-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2224465
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301740
2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43811993
N-(3-acetylphenyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714618
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3666822) is methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1.
What is the InChIKey of methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is UBZAZYLKTWZGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-29-19(12-24-22-26-18(13-33-22)15-7-4-3-5-8-15)27-28-23(29)34-14-20(30)25-17-10-6-9-16(11-17)21(31)32-2/h3-11,13H,12,14H2,1-2H3,(H,24,26)(H,25,30).
What are the key properties of methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 494.60 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3666822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).