N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

C11H13N3O3S — CID 71789466

IUPACN-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESO=C(NC1CCSC1=O)c1cnn2c1OCCC2
InChIInChI=1S/C11H13N3O3S/c15-9(13-8-2-5-18-11(8)16)7-6-12-14-3-1-4-17-10(7)14/h6,8H,1-5H2,(H,13,15)
InChIKeyCMKHNJUPRNQLRM-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.43
Rot. Bonds2

About N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (PubChem CID 71789466) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
PubChem CID71789466
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameN-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESO=C(NC1CCSC1=O)c1cnn2c1OCCC2
InChIInChI=1S/C11H13N3O3S/c15-9(13-8-2-5-18-11(8)16)7-6-12-14-3-1-4-17-10(7)14/h6,8H,1-5H2,(H,13,15)
InChIKeyCMKHNJUPRNQLRM-UHFFFAOYSA-N
XLogP0.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (CID 71789466) is N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is O=C(NC1CCSC1=O)c1cnn2c1OCCC2.
What is the InChIKey of N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The InChIKey is CMKHNJUPRNQLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-9(13-8-2-5-18-11(8)16)7-6-12-14-3-1-4-17-10(7)14/h6,8H,1-5H2,(H,13,15).
What are the key properties of N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide has a molecular weight of 267.31 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is sourced from PubChem (CID 71789466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).