N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide

C21H17ClFN5OS — CID 46566856

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESO=C(CNC(c1ccc(F)cc1)c1cccs1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H17ClFN5OS/c22-15-5-8-18(28-13-24-12-26-28)17(10-15)27-20(29)11-25-21(19-2-1-9-30-19)14-3-6-16(23)7-4-14/h1-10,12-13,21,25H,11H2,(H,27,29)
InChIKeyJZQKZFFVSZEOBR-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.44
Rot. Bonds7

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide (PubChem CID 46566856) has the molecular formula C21H17ClFN5OS and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide
PubChem CID46566856
Molecular FormulaC21H17ClFN5OS
Molecular Weight441.92 g/mol
Exact Mass441.08
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESO=C(CNC(c1ccc(F)cc1)c1cccs1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H17ClFN5OS/c22-15-5-8-18(28-13-24-12-26-28)17(10-15)27-20(29)11-25-21(19-2-1-9-30-19)14-3-6-16(23)7-4-14/h1-10,12-13,21,25H,11H2,(H,27,29)
InChIKeyJZQKZFFVSZEOBR-UHFFFAOYSA-N
XLogP4.44
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 41189251
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-phenylmethyl]amino]acetamide
CID 60537022
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376172
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl(1-thiophen-2-ylethyl)amino]acetamide
CID 51281899
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
N-(2,5-dichlorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051761
N-(2,4-difluorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051750
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376171
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 26540797

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide (CID 46566856) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide is O=C(CNC(c1ccc(F)cc1)c1cccs1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide?
The InChIKey is JZQKZFFVSZEOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5OS/c22-15-5-8-18(28-13-24-12-26-28)17(10-15)27-20(29)11-25-21(19-2-1-9-30-19)14-3-6-16(23)7-4-14/h1-10,12-13,21,25H,11H2,(H,27,29).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide has a molecular weight of 441.92 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide is sourced from PubChem (CID 46566856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).