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

C20H24F2N4O3S — CID 123523274

IUPAC(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol
SMILESO=S1(=O)CCC(C(O)N2CCN(c3ncc(F)cn3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C20H24F2N4O3S/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/h1-3,10-12,14,18-19,27H,4-9,13H2
InChIKeyWTBQCTLIYSFILU-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.76
Rot. Bonds4

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

(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol (PubChem CID 123523274) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol
PubChem CID123523274
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol
SMILESO=S1(=O)CCC(C(O)N2CCN(c3ncc(F)cn3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C20H24F2N4O3S/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/h1-3,10-12,14,18-19,27H,4-9,13H2
InChIKeyWTBQCTLIYSFILU-UHFFFAOYSA-N
XLogP1.76
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 158113116
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013358
1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethanol
CID 103826127
[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 159072296
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013333
2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-5-amine
CID 146380893
2-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 156774048
[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 158135950
(1,1-dioxothiolan-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736331
[2-(3-fluorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023626
3-[(2R)-4-(5-fluoropyrimidin-2-yl)morpholin-2-yl]phenol
CID 97069431
2-[4-(1-bromoethyl)piperidin-1-yl]-5-fluoropyrimidine
CID 106838724

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]methanol?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol (CID 123523274) is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol is O=S1(=O)CCC(C(O)N2CCN(c3ncc(F)cn3)CC2c2cccc(F)c2)CC1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol?
The InChIKey is WTBQCTLIYSFILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/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/h1-3,10-12,14,18-19,27H,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]methanol?
(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol has a molecular weight of 438.50 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]methanol is sourced from PubChem (CID 123523274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).