2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

C23H23ClFN3OS — CID 78826443

IUPAC2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1nc(CN(Cc2c(F)cccc2Cl)C2CC2)cs1
InChIInChI=1S/C23H23ClFN3OS/c1-15-5-2-3-8-21(15)27-22(29)11-23-26-16(14-30-23)12-28(17-9-10-17)13-18-19(24)6-4-7-20(18)25/h2-8,14,17H,9-13H2,1H3,(H,27,29)
InChIKeyCOZQQKNWGIZNTL-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.59
Rot. Bonds8

About 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (PubChem CID 78826443) has the molecular formula C23H23ClFN3OS and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
PubChem CID78826443
Molecular FormulaC23H23ClFN3OS
Molecular Weight443.98 g/mol
Exact Mass443.12
IUPAC Name2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1nc(CN(Cc2c(F)cccc2Cl)C2CC2)cs1
InChIInChI=1S/C23H23ClFN3OS/c1-15-5-2-3-8-21(15)27-22(29)11-23-26-16(14-30-23)12-28(17-9-10-17)13-18-19(24)6-4-7-20(18)25/h2-8,14,17H,9-13H2,1H3,(H,27,29)
InChIKeyCOZQQKNWGIZNTL-UHFFFAOYSA-N
XLogP5.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 78817863
N-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 55986108
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
CID 17489433
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 8963664
N-(2,5-dimethylphenyl)-2-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78807365
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 7667740
N-(2-methylphenyl)-2-[4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78828748
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,5-difluorophenyl)acetamide
CID 34717732
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 9420940
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 78787861
N-(2-methylphenyl)-2-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 86976652
2-[4-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 17436287

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (CID 78826443) is 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cc1nc(CN(Cc2c(F)cccc2Cl)C2CC2)cs1.
What is the InChIKey of 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is COZQQKNWGIZNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3OS/c1-15-5-2-3-8-21(15)27-22(29)11-23-26-16(14-30-23)12-28(17-9-10-17)13-18-19(24)6-4-7-20(18)25/h2-8,14,17H,9-13H2,1H3,(H,27,29).
What are the key properties of 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 443.98 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 78826443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).