(2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone

C21H20F2N4OS — CID 53172823

IUPAC(2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2)n1
InChIInChI=1S/C21H20F2N4OS/c1-2-15-13-29-20(25-15)14-6-7-18(24-12-14)26-8-10-27(11-9-26)21(28)19-16(22)4-3-5-17(19)23/h3-7,12-13H,2,8-11H2,1H3
InChIKeyGZAQSUZNIBLRBX-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.01
Rot. Bonds4

About (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone

(2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53172823) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53172823
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name(2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2)n1
InChIInChI=1S/C21H20F2N4OS/c1-2-15-13-29-20(25-15)14-6-7-18(24-12-14)26-8-10-27(11-9-26)21(28)19-16(22)4-3-5-17(19)23/h3-7,12-13H,2,8-11H2,1H3
InChIKeyGZAQSUZNIBLRBX-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53172823) is (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is CCc1csc(-c2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2)n1.
What is the InChIKey of (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is GZAQSUZNIBLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c1-2-15-13-29-20(25-15)14-6-7-18(24-12-14)26-8-10-27(11-9-26)21(28)19-16(22)4-3-5-17(19)23/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
(2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 414.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53172823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).