2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide

C22H19N5O4S — CID 139982974

IUPAC2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide
SMILESO=C(Cc1ccc(-n2ccoc2=O)cc1)Nc1n[nH]c2c1CN(C(=O)Cc1cccs1)C2
InChIInChI=1S/C22H19N5O4S/c28-19(10-14-3-5-15(6-4-14)27-7-8-31-22(27)30)23-21-17-12-26(13-18(17)24-25-21)20(29)11-16-2-1-9-32-16/h1-9H,10-13H2,(H2,23,24,25,28)
InChIKeySLFQUFIBLNFHAL-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.48
Rot. Bonds6

About 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide

2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide (PubChem CID 139982974) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide
PubChem CID139982974
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide
SMILESO=C(Cc1ccc(-n2ccoc2=O)cc1)Nc1n[nH]c2c1CN(C(=O)Cc1cccs1)C2
InChIInChI=1S/C22H19N5O4S/c28-19(10-14-3-5-15(6-4-14)27-7-8-31-22(27)30)23-21-17-12-26(13-18(17)24-25-21)20(29)11-16-2-1-9-32-16/h1-9H,10-13H2,(H2,23,24,25,28)
InChIKeySLFQUFIBLNFHAL-UHFFFAOYSA-N
XLogP2.48
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide (CID 139982974) is 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide is O=C(Cc1ccc(-n2ccoc2=O)cc1)Nc1n[nH]c2c1CN(C(=O)Cc1cccs1)C2.
What is the InChIKey of 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide?
The InChIKey is SLFQUFIBLNFHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c28-19(10-14-3-5-15(6-4-14)27-7-8-31-22(27)30)23-21-17-12-26(13-18(17)24-25-21)20(29)11-16-2-1-9-32-16/h1-9H,10-13H2,(H2,23,24,25,28).
What are the key properties of 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide?
2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide has a molecular weight of 449.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-1,3-oxazol-3-yl)phenyl]-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]acetamide is sourced from PubChem (CID 139982974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).