N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C20H21N5OS — CID 38900912

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCCc2nc3ccccc3s2)c2c(C)nn(C)c2n1
InChIInChI=1S/C20H21N5OS/c1-12-11-14(18-13(2)24-25(3)19(18)22-12)20(26)21-10-6-9-17-23-15-7-4-5-8-16(15)27-17/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,21,26)
InChIKeyBLCLDFJRORHEEZ-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.56
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 38900912) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID38900912
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCCc2nc3ccccc3s2)c2c(C)nn(C)c2n1
InChIInChI=1S/C20H21N5OS/c1-12-11-14(18-13(2)24-25(3)19(18)22-12)20(26)21-10-6-9-17-23-15-7-4-5-8-16(15)27-17/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,21,26)
InChIKeyBLCLDFJRORHEEZ-UHFFFAOYSA-N
XLogP3.56
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38285036
N-(3-hydroxypropyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110886199
N-(2-hydroxyethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110883675
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
1,3,6-trimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 38447194
1,3,6-trimethyl-N-[(2R)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 32753002
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51313017
N-(2-hydroxyethyl)-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 56763090
1,3-dimethyl-N-[3-(methylamino)propyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119432081
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2-hydroxybenzamide
CID 43069942
N-[3-[4-(dimethylamino)phenyl]propyl]-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55619038
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide
CID 46426520

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 38900912) is N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)NCCCc2nc3ccccc3s2)c2c(C)nn(C)c2n1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is BLCLDFJRORHEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12-11-14(18-13(2)24-25(3)19(18)22-12)20(26)21-10-6-9-17-23-15-7-4-5-8-16(15)27-17/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,21,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 38900912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).