2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

C22H21ClFN3OS — CID 56541024

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESO=C(CN(Cc1c(F)cccc1Cl)C1CC1)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C22H21ClFN3OS/c23-18-7-4-8-19(24)17(18)13-27(16-9-10-16)14-20(28)26-21(22-25-11-12-29-22)15-5-2-1-3-6-15/h1-8,11-12,16,21H,9-10,13-14H2,(H,26,28)
InChIKeyVVGFTVMIUFWZKO-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.81
Rot. Bonds8

About 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 56541024) has the molecular formula C22H21ClFN3OS and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
PubChem CID56541024
Molecular FormulaC22H21ClFN3OS
Molecular Weight429.95 g/mol
Exact Mass429.11
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESO=C(CN(Cc1c(F)cccc1Cl)C1CC1)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C22H21ClFN3OS/c23-18-7-4-8-19(24)17(18)13-27(16-9-10-16)14-20(28)26-21(22-25-11-12-29-22)15-5-2-1-3-6-15/h1-8,11-12,16,21H,9-10,13-14H2,(H,26,28)
InChIKeyVVGFTVMIUFWZKO-UHFFFAOYSA-N
XLogP4.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (CID 56541024) is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is O=C(CN(Cc1c(F)cccc1Cl)C1CC1)NC(c1ccccc1)c1nccs1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is VVGFTVMIUFWZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3OS/c23-18-7-4-8-19(24)17(18)13-27(16-9-10-16)14-20(28)26-21(22-25-11-12-29-22)15-5-2-1-3-6-15/h1-8,11-12,16,21H,9-10,13-14H2,(H,26,28).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 429.95 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 56541024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).