(3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone

C21H21FN4OS — CID 53172806

IUPAC(3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)nc2)n1
InChIInChI=1S/C21H21FN4OS/c1-14-3-4-16(11-18(14)22)21(27)26-9-7-25(8-10-26)19-6-5-17(12-23-19)20-24-15(2)13-28-20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyLIYAKKJPTYGTOZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.92
Rot. Bonds3

About (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53172806) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53172806
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name(3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)nc2)n1
InChIInChI=1S/C21H21FN4OS/c1-14-3-4-16(11-18(14)22)21(27)26-9-7-25(8-10-26)19-6-5-17(12-23-19)20-24-15(2)13-28-20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyLIYAKKJPTYGTOZ-UHFFFAOYSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53172806) is (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)nc2)n1.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is LIYAKKJPTYGTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-14-3-4-16(11-18(14)22)21(27)26-9-7-25(8-10-26)19-6-5-17(12-23-19)20-24-15(2)13-28-20/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 396.49 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53172806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).