(3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol

C18H22N4O3S — CID 97212363

IUPAC(3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol
SMILESO=S1(=O)C[C@@H](N2CCN(c3ccnc(-c4ccccc4)n3)CC2)[C@@H](O)C1
InChIInChI=1S/C18H22N4O3S/c23-16-13-26(24,25)12-15(16)21-8-10-22(11-9-21)17-6-7-19-18(20-17)14-4-2-1-3-5-14/h1-7,15-16,23H,8-13H2/t15-,16+/m1/s1
InChIKeyVWUUXWNAWRUZIM-CVEARBPZSA-N
MW374.47 g/mol
LogP0.42
Rot. Bonds3

About (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol

(3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol (PubChem CID 97212363) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol
PubChem CID97212363
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name(3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol
SMILESO=S1(=O)C[C@@H](N2CCN(c3ccnc(-c4ccccc4)n3)CC2)[C@@H](O)C1
InChIInChI=1S/C18H22N4O3S/c23-16-13-26(24,25)12-15(16)21-8-10-22(11-9-21)17-6-7-19-18(20-17)14-4-2-1-3-5-14/h1-7,15-16,23H,8-13H2/t15-,16+/m1/s1
InChIKeyVWUUXWNAWRUZIM-CVEARBPZSA-N
XLogP0.42
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 4798798
(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 97016337
cyclopropyl-[3-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 56537293
4-(1-methylimidazol-2-yl)-1-(2-phenylpyrimidin-4-yl)piperidin-4-ol
CID 138008356
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537119
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537482
4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
CID 99976976
[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 56537224

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol?
The IUPAC name of (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol (CID 97212363) is (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol.
What is the SMILES notation for (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol?
The canonical SMILES for (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol is O=S1(=O)C[C@@H](N2CCN(c3ccnc(-c4ccccc4)n3)CC2)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol?
The InChIKey is VWUUXWNAWRUZIM-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-16-13-26(24,25)12-15(16)21-8-10-22(11-9-21)17-6-7-19-18(20-17)14-4-2-1-3-5-14/h1-7,15-16,23H,8-13H2/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol?
(3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol has a molecular weight of 374.47 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol is sourced from PubChem (CID 97212363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).