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

C22H19FN6O3S2 — CID 4163581

IUPACN-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H19FN6O3S2/c1-32-17-4-2-3-14(11-17)20(31)25-12-18-27-28-22(29(18)16-7-5-15(23)6-8-16)34-13-19(30)26-21-24-9-10-33-21/h2-11H,12-13H2,1H3,(H,25,31)(H,24,26,30)
InChIKeyXHJMPMFUKQGMKY-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.53
Rot. Bonds9

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

N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide (PubChem CID 4163581) has the molecular formula C22H19FN6O3S2 and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
PubChem CID4163581
Molecular FormulaC22H19FN6O3S2
Molecular Weight498.57 g/mol
Exact Mass498.09
IUPAC NameN-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H19FN6O3S2/c1-32-17-4-2-3-14(11-17)20(31)25-12-18-27-28-22(29(18)16-7-5-15(23)6-8-16)34-13-19(30)26-21-24-9-10-33-21/h2-11H,12-13H2,1H3,(H,25,31)(H,24,26,30)
InChIKeyXHJMPMFUKQGMKY-UHFFFAOYSA-N
XLogP3.53
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide with MolForge

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Related Compounds

N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 5156467
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 3311899
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173163
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4097903
N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5159611
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
N-[[4-(4-ethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 3524342
N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4152588
4-tert-butyl-N-[[4-(4-ethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3518548
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43870586
N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 99660375

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide (CID 4163581) is N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The InChIKey is XHJMPMFUKQGMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S2/c1-32-17-4-2-3-14(11-17)20(31)25-12-18-27-28-22(29(18)16-7-5-15(23)6-8-16)34-13-19(30)26-21-24-9-10-33-21/h2-11H,12-13H2,1H3,(H,25,31)(H,24,26,30).
What are the key properties of N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide has a molecular weight of 498.57 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 4163581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).