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

C21H21FN4OS — CID 53172826

IUPAC[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nc2)n1
InChIInChI=1S/C21H21FN4OS/c1-2-18-14-28-20(24-18)16-6-7-19(23-13-16)25-8-10-26(11-9-25)21(27)15-4-3-5-17(22)12-15/h3-7,12-14H,2,8-11H2,1H3
InChIKeyOJSOXFUETOMQQW-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.87
Rot. Bonds4

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

[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 53172826) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID53172826
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nc2)n1
InChIInChI=1S/C21H21FN4OS/c1-2-18-14-28-20(24-18)16-6-7-19(23-13-16)25-8-10-26(11-9-25)21(27)15-4-3-5-17(22)12-15/h3-7,12-14H,2,8-11H2,1H3
InChIKeyOJSOXFUETOMQQW-UHFFFAOYSA-N
XLogP3.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 53172826) is [4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone is CCc1csc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nc2)n1.
What is the InChIKey of [4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is OJSOXFUETOMQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-2-18-14-28-20(24-18)16-6-7-19(23-13-16)25-8-10-26(11-9-25)21(27)15-4-3-5-17(22)12-15/h3-7,12-14H,2,8-11H2,1H3.
What are the key properties of [4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 396.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 53172826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).