2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

C21H21ClFN3OS — CID 86951963

IUPAC2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESCC(C)(NCC(=O)NC(c1ccccc1)c1nccs1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3OS/c1-21(2,16-9-8-15(23)12-17(16)22)25-13-18(27)26-19(20-24-10-11-28-20)14-6-4-3-5-7-14/h3-12,19,25H,13H2,1-2H3,(H,26,27)
InChIKeyQGKPMWNADFSEEF-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.67
Rot. Bonds7

About 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 86951963) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
PubChem CID86951963
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESCC(C)(NCC(=O)NC(c1ccccc1)c1nccs1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3OS/c1-21(2,16-9-8-15(23)12-17(16)22)25-13-18(27)26-19(20-24-10-11-28-20)14-6-4-3-5-7-14/h3-12,19,25H,13H2,1-2H3,(H,26,27)
InChIKeyQGKPMWNADFSEEF-UHFFFAOYSA-N
XLogP4.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (CID 86951963) is 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is CC(C)(NCC(=O)NC(c1ccccc1)c1nccs1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is QGKPMWNADFSEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c1-21(2,16-9-8-15(23)12-17(16)22)25-13-18(27)26-19(20-24-10-11-28-20)14-6-4-3-5-7-14/h3-12,19,25H,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 417.94 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 86951963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).