N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C22H19N5O2S2 — CID 31520428

IUPACN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)Nc3cnc4c(c3)c(C)nn4C)oc3ccccc23)n1
InChIInChI=1S/C22H19N5O2S2/c1-12-10-30-22(24-12)31-11-17-15-6-4-5-7-18(15)29-19(17)21(28)25-14-8-16-13(2)26-27(3)20(16)23-9-14/h4-10H,11H2,1-3H3,(H,25,28)
InChIKeyWQOLODHMRVBXKB-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.33
Rot. Bonds5

About N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 31520428) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID31520428
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC NameN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)Nc3cnc4c(c3)c(C)nn4C)oc3ccccc23)n1
InChIInChI=1S/C22H19N5O2S2/c1-12-10-30-22(24-12)31-11-17-15-6-4-5-7-18(15)29-19(17)21(28)25-14-8-16-13(2)26-27(3)20(16)23-9-14/h4-10H,11H2,1-3H3,(H,25,28)
InChIKeyWQOLODHMRVBXKB-UHFFFAOYSA-N
XLogP5.33
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 31520428) is N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)Nc3cnc4c(c3)c(C)nn4C)oc3ccccc23)n1.
What is the InChIKey of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is WQOLODHMRVBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-12-10-30-22(24-12)31-11-17-15-6-4-5-7-18(15)29-19(17)21(28)25-14-8-16-13(2)26-27(3)20(16)23-9-14/h4-10H,11H2,1-3H3,(H,25,28).
What are the key properties of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 31520428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).