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

C20H18F2N4OS — CID 53172784

IUPAC(3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nc2)n1
InChIInChI=1S/C20H18F2N4OS/c1-13-12-28-19(24-13)15-3-5-18(23-11-15)25-6-8-26(9-7-25)20(27)14-2-4-16(21)17(22)10-14/h2-5,10-12H,6-9H2,1H3
InChIKeyMICSMMONCDEDQI-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.75
Rot. Bonds3

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

(3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53172784) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53172784
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name(3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nc2)n1
InChIInChI=1S/C20H18F2N4OS/c1-13-12-28-19(24-13)15-3-5-18(23-11-15)25-6-8-26(9-7-25)20(27)14-2-4-16(21)17(22)10-14/h2-5,10-12H,6-9H2,1H3
InChIKeyMICSMMONCDEDQI-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.75
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-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53172784) is (3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1csc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nc2)n1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is MICSMMONCDEDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-13-12-28-19(24-13)15-3-5-18(23-11-15)25-6-8-26(9-7-25)20(27)14-2-4-16(21)17(22)10-14/h2-5,10-12H,6-9H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[5-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 400.45 g/mol, XLogP of 3.75, 3 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-methyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53172784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).