(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C17H17N5O3S — CID 167943915

IUPAC(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCCN(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C17H17N5O3S/c23-17(15-12-19-21-10-4-8-18-16(15)21)22-11-5-9-20(26(22,24)25)13-14-6-2-1-3-7-14/h1-4,6-8,10,12H,5,9,11,13H2
InChIKeyMSOZXHVQVSLUAJ-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.32
Rot. Bonds3

About (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 167943915) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID167943915
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCCN(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C17H17N5O3S/c23-17(15-12-19-21-10-4-8-18-16(15)21)22-11-5-9-20(26(22,24)25)13-14-6-2-1-3-7-14/h1-4,6-8,10,12H,5,9,11,13H2
InChIKeyMSOZXHVQVSLUAJ-UHFFFAOYSA-N
XLogP1.32
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 167943915) is (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is O=C(c1cnn2cccnc12)N1CCCN(Cc2ccccc2)S1(=O)=O.
What is the InChIKey of (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is MSOZXHVQVSLUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c23-17(15-12-19-21-10-4-8-18-16(15)21)22-11-5-9-20(26(22,24)25)13-14-6-2-1-3-7-14/h1-4,6-8,10,12H,5,9,11,13H2.
What are the key properties of (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 371.42 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 167943915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).