(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone

C21H25FN4O3S — CID 118013333

IUPAC(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3F)C2)nc1
InChIInChI=1S/C21H25FN4O3S/c1-15-12-23-21(24-13-15)25-8-9-26(19(14-25)17-4-2-3-5-18(17)22)20(27)16-6-10-30(28,29)11-7-16/h2-5,12-13,16,19H,6-11,14H2,1H3
InChIKeyMEUSYEYJIJHWOY-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.14
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 118013333) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID118013333
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3F)C2)nc1
InChIInChI=1S/C21H25FN4O3S/c1-15-12-23-21(24-13-15)25-8-9-26(19(14-25)17-4-2-3-5-18(17)22)20(27)16-6-10-30(28,29)11-7-16/h2-5,12-13,16,19H,6-11,14H2,1H3
InChIKeyMEUSYEYJIJHWOY-UHFFFAOYSA-N
XLogP2.14
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 118013333) is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3F)C2)nc1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is MEUSYEYJIJHWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-15-12-23-21(24-13-15)25-8-9-26(19(14-25)17-4-2-3-5-18(17)22)20(27)16-6-10-30(28,29)11-7-16/h2-5,12-13,16,19H,6-11,14H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 432.52 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 118013333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).