3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C16H23N5O3S — CID 137018369

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(CN3CCS(=O)(=O)CC3)c2[nH]1
InChIInChI=1S/C16H23N5O3S/c22-15-9-14(12-1-3-17-4-2-12)21-16(19-15)13(10-18-21)11-20-5-7-25(23,24)8-6-20/h9-10,12,17H,1-8,11H2,(H,19,22)
InChIKeyPCXNRAORQBMOHH-UHFFFAOYSA-N
MW365.46 g/mol
LogP-0.28
Rot. Bonds3

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018369) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018369
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(CN3CCS(=O)(=O)CC3)c2[nH]1
InChIInChI=1S/C16H23N5O3S/c22-15-9-14(12-1-3-17-4-2-12)21-16(19-15)13(10-18-21)11-20-5-7-25(23,24)8-6-20/h9-10,12,17H,1-8,11H2,(H,19,22)
InChIKeyPCXNRAORQBMOHH-UHFFFAOYSA-N
XLogP-0.28
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10118930, Example 98
CID 137018284
US10118930, Example 37
CID 137018291
US10118930, Example 287
CID 137018301
US10118930, Example 348
CID 137018357
US10118930, Example 342
CID 137018378
US10118930, Example 327
CID 137018657
US10118930, Example 363
CID 137018659
US10118930, Example 343
CID 137018736
5-[1-(butylsulfonyl)-4-piperidyl]-4-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 53146909
tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018233
tert-butyl 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018612
3-(piperidine-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137025847

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018369) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(CN3CCS(=O)(=O)CC3)c2[nH]1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is PCXNRAORQBMOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c22-15-9-14(12-1-3-17-4-2-12)21-16(19-15)13(10-18-21)11-20-5-7-25(23,24)8-6-20/h9-10,12,17H,1-8,11H2,(H,19,22).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 365.46 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).