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

C21H21FN4OS — CID 53172853

IUPAC[4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nc(-c2ccc(N3CCN(C(=O)c4ccccc4F)CC3)nc2)sc1C
InChIInChI=1S/C21H21FN4OS/c1-14-15(2)28-20(24-14)16-7-8-19(23-13-16)25-9-11-26(12-10-25)21(27)17-5-3-4-6-18(17)22/h3-8,13H,9-12H2,1-2H3
InChIKeyTUAXTQOGSRVYOY-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.92
Rot. Bonds3

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

[4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 53172853) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID53172853
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name[4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nc(-c2ccc(N3CCN(C(=O)c4ccccc4F)CC3)nc2)sc1C
InChIInChI=1S/C21H21FN4OS/c1-14-15(2)28-20(24-14)16-7-8-19(23-13-16)25-9-11-26(12-10-25)21(27)17-5-3-4-6-18(17)22/h3-8,13H,9-12H2,1-2H3
InChIKeyTUAXTQOGSRVYOY-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 [4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone (CID 53172853) is [4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone is Cc1nc(-c2ccc(N3CCN(C(=O)c4ccccc4F)CC3)nc2)sc1C.
What is the InChIKey of [4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is TUAXTQOGSRVYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-14-15(2)28-20(24-14)16-7-8-19(23-13-16)25-9-11-26(12-10-25)21(27)17-5-3-4-6-18(17)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
[4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)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 [4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 53172853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).