N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine

C21H19Cl3N2S — CID 45269347

IUPACN-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine
SMILESClc1ccc(-c2sc(CNC3CCCC3)nc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H19Cl3N2S/c22-14-7-5-13(6-8-14)21-20(17-10-9-15(23)11-18(17)24)26-19(27-21)12-25-16-3-1-2-4-16/h5-11,16,25H,1-4,12H2
InChIKeyDLKTWVMWTIYSQJ-UHFFFAOYSA-N
MW437.82 g/mol
LogP7.47
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine

N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine (PubChem CID 45269347) has the molecular formula C21H19Cl3N2S and a molecular weight of 437.82 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine
PubChem CID45269347
Molecular FormulaC21H19Cl3N2S
Molecular Weight437.82 g/mol
Exact Mass436.03
IUPAC NameN-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine
SMILESClc1ccc(-c2sc(CNC3CCCC3)nc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H19Cl3N2S/c22-14-7-5-13(6-8-14)21-20(17-10-9-15(23)11-18(17)24)26-19(27-21)12-25-16-3-1-2-4-16/h5-11,16,25H,1-4,12H2
InChIKeyDLKTWVMWTIYSQJ-UHFFFAOYSA-N
XLogP7.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.82
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine?
The IUPAC name of N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine (CID 45269347) is N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine?
The canonical SMILES for N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine is Clc1ccc(-c2sc(CNC3CCCC3)nc2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine?
The InChIKey is DLKTWVMWTIYSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2S/c22-14-7-5-13(6-8-14)21-20(17-10-9-15(23)11-18(17)24)26-19(27-21)12-25-16-3-1-2-4-16/h5-11,16,25H,1-4,12H2.
What are the key properties of N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine?
N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine has a molecular weight of 437.82 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine is sourced from PubChem (CID 45269347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).