7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H18N6O4S — CID 59462301

IUPAC7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3ccnn23)s1
InChIInChI=1S/C22H18N6O4S/c1-12-2-4-14(33-12)11-24-21(30)17-9-16(26-19-6-7-25-28(17)19)20(29)23-10-13-3-5-18-15(8-13)27-22(31)32-18/h2-9H,10-11H2,1H3,(H,23,29)(H,24,30)(H,27,31)
InChIKeyQWTIISRJBGFUTN-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.39
Rot. Bonds6

About 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462301) has the molecular formula C22H18N6O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462301
Molecular FormulaC22H18N6O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3ccnn23)s1
InChIInChI=1S/C22H18N6O4S/c1-12-2-4-14(33-12)11-24-21(30)17-9-16(26-19-6-7-25-28(17)19)20(29)23-10-13-3-5-18-15(8-13)27-22(31)32-18/h2-9H,10-11H2,1H3,(H,23,29)(H,24,30)(H,27,31)
InChIKeyQWTIISRJBGFUTN-UHFFFAOYSA-N
XLogP2.39
TPSA134.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462301) is 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3ccnn23)s1.
What is the InChIKey of 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is QWTIISRJBGFUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4S/c1-12-2-4-14(33-12)11-24-21(30)17-9-16(26-19-6-7-25-28(17)19)20(29)23-10-13-3-5-18-15(8-13)27-22(31)32-18/h2-9H,10-11H2,1H3,(H,23,29)(H,24,30)(H,27,31).
What are the key properties of 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 462.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).