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

C21H20F2N4OS — CID 53172827

IUPAC(3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nc2)n1
InChIInChI=1S/C21H20F2N4OS/c1-2-16-13-29-20(25-16)15-4-6-19(24-12-15)26-7-9-27(10-8-26)21(28)14-3-5-17(22)18(23)11-14/h3-6,11-13H,2,7-10H2,1H3
InChIKeyGXGLQICHCVAJNW-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.01
Rot. Bonds4

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

(3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53172827) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53172827
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name(3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nc2)n1
InChIInChI=1S/C21H20F2N4OS/c1-2-16-13-29-20(25-16)15-4-6-19(24-12-15)26-7-9-27(10-8-26)21(28)14-3-5-17(22)18(23)11-14/h3-6,11-13H,2,7-10H2,1H3
InChIKeyGXGLQICHCVAJNW-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 (3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53172827) is (3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is CCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nc2)n1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is GXGLQICHCVAJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c1-2-16-13-29-20(25-16)15-4-6-19(24-12-15)26-7-9-27(10-8-26)21(28)14-3-5-17(22)18(23)11-14/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
(3,4-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 (3,4-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53172827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).