(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone

C20H23FN4O3S — CID 118013237

IUPAC(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)CC1c1cccc(F)c1
InChIInChI=1S/C20H23FN4O3S/c21-17-4-1-3-16(13-17)18-14-24(20-22-7-2-8-23-20)9-10-25(18)19(26)15-5-11-29(27,28)12-6-15/h1-4,7-8,13,15,18H,5-6,9-12,14H2
InChIKeyRSMOQVWBPXIZHC-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.83
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone (PubChem CID 118013237) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone
PubChem CID118013237
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)CC1c1cccc(F)c1
InChIInChI=1S/C20H23FN4O3S/c21-17-4-1-3-16(13-17)18-14-24(20-22-7-2-8-23-20)9-10-25(18)19(26)15-5-11-29(27,28)12-6-15/h1-4,7-8,13,15,18H,5-6,9-12,14H2
InChIKeyRSMOQVWBPXIZHC-UHFFFAOYSA-N
XLogP1.83
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.83
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-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone (CID 118013237) is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)CC1c1cccc(F)c1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone?
The InChIKey is RSMOQVWBPXIZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c21-17-4-1-3-16(13-17)18-14-24(20-22-7-2-8-23-20)9-10-25(18)19(26)15-5-11-29(27,28)12-6-15/h1-4,7-8,13,15,18H,5-6,9-12,14H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone has a molecular weight of 418.49 g/mol, XLogP of 1.83, 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-pyrimidin-2-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 118013237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).