N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide

C16H16N6O3S — CID 134398198

IUPACN-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESC=CCON1C(=O)N2CC(n3ccc(NC(=O)c4cncs4)n3)=CC1C2
InChIInChI=1S/C16H16N6O3S/c1-2-5-25-22-12-6-11(8-20(9-12)16(22)24)21-4-3-14(19-21)18-15(23)13-7-17-10-26-13/h2-4,6-7,10,12H,1,5,8-9H2,(H,18,19,23)
InChIKeyQHWPCULHLYJHLA-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.67
Rot. Bonds6

About N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide

N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 134398198) has the molecular formula C16H16N6O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID134398198
Molecular FormulaC16H16N6O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC NameN-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESC=CCON1C(=O)N2CC(n3ccc(NC(=O)c4cncs4)n3)=CC1C2
InChIInChI=1S/C16H16N6O3S/c1-2-5-25-22-12-6-11(8-20(9-12)16(22)24)21-4-3-14(19-21)18-15(23)13-7-17-10-26-13/h2-4,6-7,10,12H,1,5,8-9H2,(H,18,19,23)
InChIKeyQHWPCULHLYJHLA-UHFFFAOYSA-N
XLogP1.67
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide (CID 134398198) is N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide is C=CCON1C(=O)N2CC(n3ccc(NC(=O)c4cncs4)n3)=CC1C2.
What is the InChIKey of N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is QHWPCULHLYJHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S/c1-2-5-25-22-12-6-11(8-20(9-12)16(22)24)21-4-3-14(19-21)18-15(23)13-7-17-10-26-13/h2-4,6-7,10,12H,1,5,8-9H2,(H,18,19,23).
What are the key properties of N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 372.41 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134398198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).