2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H21N5O3S2 — CID 9207869

IUPAC2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)sc2n1
InChIInChI=1S/C15H21N5O3S2/c1-11-8-14(21)20-15(16-11)24-13(17-20)9-18-3-5-19(6-4-18)12-2-7-25(22,23)10-12/h8,12H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeyOFSURXSFAYQFPA-GFCCVEGCSA-N
MW383.50 g/mol
LogP-0.24
Rot. Bonds3

About 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9207869) has the molecular formula C15H21N5O3S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID9207869
Molecular FormulaC15H21N5O3S2
Molecular Weight383.50 g/mol
Exact Mass383.11
IUPAC Name2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)sc2n1
InChIInChI=1S/C15H21N5O3S2/c1-11-8-14(21)20-15(16-11)24-13(17-20)9-18-3-5-19(6-4-18)12-2-7-25(22,23)10-12/h8,12H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeyOFSURXSFAYQFPA-GFCCVEGCSA-N
XLogP-0.24
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(azocan-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9460630
2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 80703526
7-methyl-2-[[4-(2-oxo-1-phenylpyrrolidin-3-yl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 102557038
2-[(3-hydroxypyrrolidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 62917529
2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid
CID 64618674
3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 42916794
1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde
CID 62654234
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 43013082
7-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42892009
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077
(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 29088707

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 9207869) is 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)sc2n1.
What is the InChIKey of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OFSURXSFAYQFPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N5O3S2/c1-11-8-14(21)20-15(16-11)24-13(17-20)9-18-3-5-19(6-4-18)12-2-7-25(22,23)10-12/h8,12H,2-7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 383.50 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9207869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).