N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C20H20FN5O2S — CID 26022594

IUPACN-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H20FN5O2S/c1-26-13-23-25-20(26)29-12-18(27)24-17-4-2-3-15(11-17)19(28)22-10-9-14-5-7-16(21)8-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,22,28)(H,24,27)
InChIKeyUAEKSUMCYCAWMM-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.66
Rot. Bonds8

About N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 26022594) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID26022594
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H20FN5O2S/c1-26-13-23-25-20(26)29-12-18(27)24-17-4-2-3-15(11-17)19(28)22-10-9-14-5-7-16(21)8-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,22,28)(H,24,27)
InChIKeyUAEKSUMCYCAWMM-UHFFFAOYSA-N
XLogP2.66
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 33158803
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N-(3-fluorophenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9072418
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41172321
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26080594
N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 52723556
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 31002678
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 26022594) is N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is Cn1cnnc1SCC(=O)Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is UAEKSUMCYCAWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-26-13-23-25-20(26)29-12-18(27)24-17-4-2-3-15(11-17)19(28)22-10-9-14-5-7-16(21)8-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,22,28)(H,24,27).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 413.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 26022594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).