N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C31H27N5O4S — CID 71624255

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3nc4cc(C)c(C)cc4s3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
InChIInChI=1S/C31H27N5O4S/c1-17-11-22-27(12-18(17)2)41-31(33-22)34-30(37)23-15-24(20-13-25(38-3)29(40-5)26(14-20)39-4)36-28(32-23)16-21(35-36)19-9-7-6-8-10-19/h6-16H,1-5H3,(H,33,34,37)
InChIKeyBOGNUYSLKMBPCV-UHFFFAOYSA-N
MW565.66 g/mol
LogP6.57
Rot. Bonds7

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 71624255) has the molecular formula C31H27N5O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID71624255
Molecular FormulaC31H27N5O4S
Molecular Weight565.66 g/mol
Exact Mass565.18
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3nc4cc(C)c(C)cc4s3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
InChIInChI=1S/C31H27N5O4S/c1-17-11-22-27(12-18(17)2)41-31(33-22)34-30(37)23-15-24(20-13-25(38-3)29(40-5)26(14-20)39-4)36-28(32-23)16-21(35-36)19-9-7-6-8-10-19/h6-16H,1-5H3,(H,33,34,37)
InChIKeyBOGNUYSLKMBPCV-UHFFFAOYSA-N
XLogP6.57
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 71624255) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc(-c2cc(C(=O)Nc3nc4cc(C)c(C)cc4s3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is BOGNUYSLKMBPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4S/c1-17-11-22-27(12-18(17)2)41-31(33-22)34-30(37)23-15-24(20-13-25(38-3)29(40-5)26(14-20)39-4)36-28(32-23)16-21(35-36)19-9-7-6-8-10-19/h6-16H,1-5H3,(H,33,34,37).
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 71624255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).