(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone

C20H22F2N4O3S — CID 118013242

IUPAC(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(F)cn2)CC1c1cccc(F)c1
InChIInChI=1S/C20H22F2N4O3S/c21-16-3-1-2-15(10-16)18-13-25(20-23-11-17(22)12-24-20)6-7-26(18)19(27)14-4-8-30(28,29)9-5-14/h1-3,10-12,14,18H,4-9,13H2
InChIKeyDZMBGQZHTTYNNU-UHFFFAOYSA-N
MW436.48 g/mol
LogP1.97
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 118013242) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID118013242
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Name(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(F)cn2)CC1c1cccc(F)c1
InChIInChI=1S/C20H22F2N4O3S/c21-16-3-1-2-15(10-16)18-13-25(20-23-11-17(22)12-24-20)6-7-26(18)19(27)14-4-8-30(28,29)9-5-14/h1-3,10-12,14,18H,4-9,13H2
InChIKeyDZMBGQZHTTYNNU-UHFFFAOYSA-N
XLogP1.97
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 1306628
CID 1306628
CID 9893629
CID 9893629
CID 155559146
CID 155559146
CID 68106236
CID 68106236
CID 118013222
CID 118013222
CID 118013223
CID 118013223
CID 118013232
CID 118013232
CID 118013235
CID 118013235
CID 118013236
CID 118013236
CID 118013237
CID 118013237
CID 118013238
CID 118013238
CID 118013240
CID 118013240

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone (CID 118013242) is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(F)cn2)CC1c1cccc(F)c1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is DZMBGQZHTTYNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c21-16-3-1-2-15(10-16)18-13-25(20-23-11-17(22)12-24-20)6-7-26(18)19(27)14-4-8-30(28,29)9-5-14/h1-3,10-12,14,18H,4-9,13H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 436.48 g/mol, XLogP of 1.97, 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-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 118013242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).