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

C21H31N5O5S — CID 137018612

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(CN4CCS(=O)(=O)CC4)cnn23)CC1
InChIInChI=1S/C21H31N5O5S/c1-21(2,3)31-20(28)25-6-4-15(5-7-25)17-12-18(27)23-19-16(13-22-26(17)19)14-24-8-10-32(29,30)11-9-24/h12-13,15H,4-11,14H2,1-3H3,(H,23,27)
InChIKeyXHWNYIPTNBJKEE-UHFFFAOYSA-N
MW465.58 g/mol
LogP1.37
Rot. Bonds3

About 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

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 (PubChem CID 137018612) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID137018612
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(CN4CCS(=O)(=O)CC4)cnn23)CC1
InChIInChI=1S/C21H31N5O5S/c1-21(2,3)31-20(28)25-6-4-15(5-7-25)17-12-18(27)23-19-16(13-22-26(17)19)14-24-8-10-32(29,30)11-9-24/h12-13,15H,4-11,14H2,1-3H3,(H,23,27)
InChIKeyXHWNYIPTNBJKEE-UHFFFAOYSA-N
XLogP1.37
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

US10118930, Example 37
CID 137018291
US10118930, Example 345
CID 137018369
tert-butyl 4-[3-(4,4-difluoropiperidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025810
tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137251805
CID 140938502
CID 140938502
tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 137018200
tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018201
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-[5-oxo-3-(pyrrolidin-1-ylmethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018234
tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018241
tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018263
tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018267

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(CN4CCS(=O)(=O)CC4)cnn23)CC1.
What is the InChIKey of 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?
The InChIKey is XHWNYIPTNBJKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-21(2,3)31-20(28)25-6-4-15(5-7-25)17-12-18(27)23-19-16(13-22-26(17)19)14-24-8-10-32(29,30)11-9-24/h12-13,15H,4-11,14H2,1-3H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 465.58 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137018612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).