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

C21H25FN4O3S — CID 54675479

IUPAC[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)c(F)c3)CC2)c(C)c1
InChIInChI=1S/C21H25FN4O3S/c1-15-12-16(2)20(23-14-15)24-7-9-25(10-8-24)21(27)17-4-5-19(18(22)13-17)26-6-3-11-30(26,28)29/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyDWACYJIFQZEOKQ-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.34
Rot. Bonds3

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

[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone (PubChem CID 54675479) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone
PubChem CID54675479
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)c(F)c3)CC2)c(C)c1
InChIInChI=1S/C21H25FN4O3S/c1-15-12-16(2)20(23-14-15)24-7-9-25(10-8-24)21(27)17-4-5-19(18(22)13-17)26-6-3-11-30(26,28)29/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyDWACYJIFQZEOKQ-UHFFFAOYSA-N
XLogP2.34
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone?
The IUPAC name of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone (CID 54675479) is [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone.
What is the SMILES notation for [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone?
The canonical SMILES for [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone is Cc1cnc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)c(F)c3)CC2)c(C)c1.
What is the InChIKey of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone?
The InChIKey is DWACYJIFQZEOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-15-12-16(2)20(23-14-15)24-7-9-25(10-8-24)21(27)17-4-5-19(18(22)13-17)26-6-3-11-30(26,28)29/h4-5,12-14H,3,6-11H2,1-2H3.
What are the key properties of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone?
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone has a molecular weight of 432.52 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]methanone is sourced from PubChem (CID 54675479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).