[2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate

C23H24Cl2N2O2S — CID 15291627

IUPAC[2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate
SMILESCCCN(c1nc(-c2ccc(Cl)cc2Cl)c(C)s1)C(COC(C)=O)c1ccccc1
InChIInChI=1S/C23H24Cl2N2O2S/c1-4-12-27(21(14-29-16(3)28)17-8-6-5-7-9-17)23-26-22(15(2)30-23)19-11-10-18(24)13-20(19)25/h5-11,13,21H,4,12,14H2,1-3H3
InChIKeyQYTVLCWHZAHHFE-UHFFFAOYSA-N
MW463.43 g/mol
LogP6.95
Rot. Bonds8

About [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate

[2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate (PubChem CID 15291627) has the molecular formula C23H24Cl2N2O2S and a molecular weight of 463.43 g/mol. Its IUPAC name is [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate
PubChem CID15291627
Molecular FormulaC23H24Cl2N2O2S
Molecular Weight463.43 g/mol
Exact Mass462.09
IUPAC Name[2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate
SMILESCCCN(c1nc(-c2ccc(Cl)cc2Cl)c(C)s1)C(COC(C)=O)c1ccccc1
InChIInChI=1S/C23H24Cl2N2O2S/c1-4-12-27(21(14-29-16(3)28)17-8-6-5-7-9-17)23-26-22(15(2)30-23)19-11-10-18(24)13-20(19)25/h5-11,13,21H,4,12,14H2,1-3H3
InChIKeyQYTVLCWHZAHHFE-UHFFFAOYSA-N
XLogP6.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate?
The IUPAC name of [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate (CID 15291627) is [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate.
What is the SMILES notation for [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate?
The canonical SMILES for [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate is CCCN(c1nc(-c2ccc(Cl)cc2Cl)c(C)s1)C(COC(C)=O)c1ccccc1.
What is the InChIKey of [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate?
The InChIKey is QYTVLCWHZAHHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2S/c1-4-12-27(21(14-29-16(3)28)17-8-6-5-7-9-17)23-26-22(15(2)30-23)19-11-10-18(24)13-20(19)25/h5-11,13,21H,4,12,14H2,1-3H3.
What are the key properties of [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate?
[2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate has a molecular weight of 463.43 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-2-phenylethyl] acetate is sourced from PubChem (CID 15291627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).