3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C23H22N6O3S2 — CID 3240294

IUPAC3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C23H22N6O3S2/c1-15-5-3-7-17(11-15)29-19(13-25-21(31)16-6-4-8-18(12-16)32-2)27-28-23(29)34-14-20(30)26-22-24-9-10-33-22/h3-12H,13-14H2,1-2H3,(H,25,31)(H,24,26,30)
InChIKeyFTVYUAUCDCMXRZ-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.70
Rot. Bonds9

About 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3240294) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3240294
Molecular FormulaC23H22N6O3S2
Molecular Weight494.60 g/mol
Exact Mass494.12
IUPAC Name3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C23H22N6O3S2/c1-15-5-3-7-17(11-15)29-19(13-25-21(31)16-6-4-8-18(12-16)32-2)27-28-23(29)34-14-20(30)26-22-24-9-10-33-22/h3-12H,13-14H2,1-2H3,(H,25,31)(H,24,26,30)
InChIKeyFTVYUAUCDCMXRZ-UHFFFAOYSA-N
XLogP3.70
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(3,4-Dimethoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-thiazol-2-yl)-acetamide
CID 644693
1-(3-Methoxyphenyl)-2-[[4-methyl-5-[[(4-phenyl-2-thiazolyl)amino]methyl]-1,2,4-triazol-3-yl]thio]ethanone
CID 652968
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1257553
2-[4-(4-Methoxy-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 1373594
2-(4-methoxyphenyl)-N-{[4-methyl-5-({2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
CID 1797281
2-(4-methoxyphenyl)-N-[(4-methyl-5-{[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 1797286
2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-1,3-thiazol-2-ylpropanamide
CID 2961335
N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2977544
N-((5-((2-oxo-2-(thiazol-2-ylamino)ethyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)benzamide
CID 4394824
3-[[2-(2-methoxyphenyl)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 1967581
2-{[4-ethyl-5-({[(4-methoxyphenyl)acetyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
CID 1797285
2-[(4-(3-methylphenyl)-5-{[(phenoxyacetyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]-N-1,3-thiazol-2-ylacetamide
CID 3239438

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 3240294) is 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2)c1.
What is the InChIKey of 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is FTVYUAUCDCMXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-15-5-3-7-17(11-15)29-19(13-25-21(31)16-6-4-8-18(12-16)32-2)27-28-23(29)34-14-20(30)26-22-24-9-10-33-22/h3-12H,13-14H2,1-2H3,(H,25,31)(H,24,26,30).
What are the key properties of 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3240294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).