5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate

C20H22ClN3O2S — CID 142178566

IUPAC5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate
SMILESCOC(C)=O.Cc1sc(-c2ccc(N(C)C)nc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3S.C3H6O2/c1-11-16(12-4-7-14(18)8-5-12)20-17(22-11)13-6-9-15(19-10-13)21(2)3;1-3(4)5-2/h4-10H,1-3H3;1-2H3
InChIKeyVMSRPBQDXJDPLX-UHFFFAOYSA-N
MW403.94 g/mol
LogP5.08
Rot. Bonds3

About 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate

5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate (PubChem CID 142178566) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate
PubChem CID142178566
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate
SMILESCOC(C)=O.Cc1sc(-c2ccc(N(C)C)nc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3S.C3H6O2/c1-11-16(12-4-7-14(18)8-5-12)20-17(22-11)13-6-9-15(19-10-13)21(2)3;1-3(4)5-2/h4-10H,1-3H3;1-2H3
InChIKeyVMSRPBQDXJDPLX-UHFFFAOYSA-N
XLogP5.08
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.94
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate?
The IUPAC name of 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate (CID 142178566) is 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate?
The canonical SMILES for 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate is COC(C)=O.Cc1sc(-c2ccc(N(C)C)nc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate?
The InChIKey is VMSRPBQDXJDPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S.C3H6O2/c1-11-16(12-4-7-14(18)8-5-12)20-17(22-11)13-6-9-15(19-10-13)21(2)3;1-3(4)5-2/h4-10H,1-3H3;1-2H3.
What are the key properties of 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate?
5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate has a molecular weight of 403.94 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylpyridin-2-amine;methyl acetate is sourced from PubChem (CID 142178566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).