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

C20H18ClFN4OS — CID 53172802

IUPAC(2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1csc(-c2ccc(N3CCN(C(=O)c4cc(F)ccc4Cl)CC3)nc2)n1
InChIInChI=1S/C20H18ClFN4OS/c1-13-12-28-19(24-13)14-2-5-18(23-11-14)25-6-8-26(9-7-25)20(27)16-10-15(22)3-4-17(16)21/h2-5,10-12H,6-9H2,1H3
InChIKeyJTMAQTQPNOVHCA-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.27
Rot. Bonds3

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

(2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53172802) has the molecular formula C20H18ClFN4OS and a molecular weight of 416.91 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53172802
Molecular FormulaC20H18ClFN4OS
Molecular Weight416.91 g/mol
Exact Mass416.09
IUPAC Name(2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1csc(-c2ccc(N3CCN(C(=O)c4cc(F)ccc4Cl)CC3)nc2)n1
InChIInChI=1S/C20H18ClFN4OS/c1-13-12-28-19(24-13)14-2-5-18(23-11-14)25-6-8-26(9-7-25)20(27)16-10-15(22)3-4-17(16)21/h2-5,10-12H,6-9H2,1H3
InChIKeyJTMAQTQPNOVHCA-UHFFFAOYSA-N
XLogP4.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53172802) is (2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1csc(-c2ccc(N3CCN(C(=O)c4cc(F)ccc4Cl)CC3)nc2)n1.
What is the InChIKey of (2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is JTMAQTQPNOVHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4OS/c1-13-12-28-19(24-13)14-2-5-18(23-11-14)25-6-8-26(9-7-25)20(27)16-10-15(22)3-4-17(16)21/h2-5,10-12H,6-9H2,1H3.
What are the key properties of (2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
(2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 416.91 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53172802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).