N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

C28H21N5O3S — CID 71625910

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(OC)cc4s3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C28H21N5O3S/c1-35-19-10-8-18(9-11-19)24-15-23(29-26-16-22(32-33(24)26)17-6-4-3-5-7-17)27(34)31-28-30-21-13-12-20(36-2)14-25(21)37-28/h3-16H,1-2H3,(H,30,31,34)
InChIKeyQKUJSALHICOHIG-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.94
Rot. Bonds6

About N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 71625910) has the molecular formula C28H21N5O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID71625910
Molecular FormulaC28H21N5O3S
Molecular Weight507.58 g/mol
Exact Mass507.14
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(OC)cc4s3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C28H21N5O3S/c1-35-19-10-8-18(9-11-19)24-15-23(29-26-16-22(32-33(24)26)17-6-4-3-5-7-17)27(34)31-28-30-21-13-12-20(36-2)14-25(21)37-28/h3-16H,1-2H3,(H,30,31,34)
InChIKeyQKUJSALHICOHIG-UHFFFAOYSA-N
XLogP5.94
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 71625910) is N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4ccc(OC)cc4s3)nc3cc(-c4ccccc4)nn23)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is QKUJSALHICOHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O3S/c1-35-19-10-8-18(9-11-19)24-15-23(29-26-16-22(32-33(24)26)17-6-4-3-5-7-17)27(34)31-28-30-21-13-12-20(36-2)14-25(21)37-28/h3-16H,1-2H3,(H,30,31,34).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 507.58 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 71625910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).