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

C20H18F2N4O3S2 — CID 26766448

IUPAC[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccn2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H18F2N4O3S2/c1-13-18(30-19(24-13)17-4-2-3-7-23-17)20(27)25-8-10-26(11-9-25)31(28,29)14-5-6-15(21)16(22)12-14/h2-7,12H,8-11H2,1H3
InChIKeyGCTBFNLOAKVSRR-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.94
Rot. Bonds4

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

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 26766448) has the molecular formula C20H18F2N4O3S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID26766448
Molecular FormulaC20H18F2N4O3S2
Molecular Weight464.52 g/mol
Exact Mass464.08
IUPAC Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccn2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H18F2N4O3S2/c1-13-18(30-19(24-13)17-4-2-3-7-23-17)20(27)25-8-10-26(11-9-25)31(28,29)14-5-6-15(21)16(22)12-14/h2-7,12H,8-11H2,1H3
InChIKeyGCTBFNLOAKVSRR-UHFFFAOYSA-N
XLogP2.94
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone (CID 26766448) is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is GCTBFNLOAKVSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S2/c1-13-18(30-19(24-13)17-4-2-3-7-23-17)20(27)25-8-10-26(11-9-25)31(28,29)14-5-6-15(21)16(22)12-14/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 464.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 26766448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).