1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide

C16H18N6O3S — CID 142314301

IUPAC1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
SMILESCCCON1C(=O)N2CC(n3ccc(C(=O)Nc4nccs4)n3)=CC1C2
InChIInChI=1S/C16H18N6O3S/c1-2-6-25-22-12-8-11(9-20(10-12)16(22)24)21-5-3-13(19-21)14(23)18-15-17-4-7-26-15/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,17,18,23)
InChIKeyBVBUCPZHVFEWMU-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.89
Rot. Bonds6

About 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide

1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 142314301) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
PubChem CID142314301
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Name1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
SMILESCCCON1C(=O)N2CC(n3ccc(C(=O)Nc4nccs4)n3)=CC1C2
InChIInChI=1S/C16H18N6O3S/c1-2-6-25-22-12-8-11(9-20(10-12)16(22)24)21-5-3-13(19-21)14(23)18-15-17-4-7-26-15/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,17,18,23)
InChIKeyBVBUCPZHVFEWMU-UHFFFAOYSA-N
XLogP1.89
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide (CID 142314301) is 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide is CCCON1C(=O)N2CC(n3ccc(C(=O)Nc4nccs4)n3)=CC1C2.
What is the InChIKey of 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is BVBUCPZHVFEWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-2-6-25-22-12-8-11(9-20(10-12)16(22)24)21-5-3-13(19-21)14(23)18-15-17-4-7-26-15/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,17,18,23).
What are the key properties of 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide?
1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 374.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 142314301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).