1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one

C24H20ClN3OS — CID 161393038

IUPAC1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
SMILESCc1cc(-c2ncc(CCC(=O)c3cnc(-c4cccc(Cl)c4)s3)cc2C)ccn1
InChIInChI=1S/C24H20ClN3OS/c1-15-10-17(13-27-23(15)18-8-9-26-16(2)11-18)6-7-21(29)22-14-28-24(30-22)19-4-3-5-20(25)12-19/h3-5,8-14H,6-7H2,1-2H3
InChIKeyIAIVKSJLPACLKP-UHFFFAOYSA-N
MW433.96 g/mol
LogP6.35
Rot. Bonds6

About 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one

1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one (PubChem CID 161393038) has the molecular formula C24H20ClN3OS and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
PubChem CID161393038
Molecular FormulaC24H20ClN3OS
Molecular Weight433.96 g/mol
Exact Mass433.10
IUPAC Name1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
SMILESCc1cc(-c2ncc(CCC(=O)c3cnc(-c4cccc(Cl)c4)s3)cc2C)ccn1
InChIInChI=1S/C24H20ClN3OS/c1-15-10-17(13-27-23(15)18-8-9-26-16(2)11-18)6-7-21(29)22-14-28-24(30-22)19-4-3-5-20(25)12-19/h3-5,8-14H,6-7H2,1-2H3
InChIKeyIAIVKSJLPACLKP-UHFFFAOYSA-N
XLogP6.35
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one (CID 161393038) is 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one is Cc1cc(-c2ncc(CCC(=O)c3cnc(-c4cccc(Cl)c4)s3)cc2C)ccn1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
The InChIKey is IAIVKSJLPACLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3OS/c1-15-10-17(13-27-23(15)18-8-9-26-16(2)11-18)6-7-21(29)22-14-28-24(30-22)19-4-3-5-20(25)12-19/h3-5,8-14H,6-7H2,1-2H3.
What are the key properties of 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one has a molecular weight of 433.96 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 161393038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).