2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide

C18H15N5OS — CID 86843498

IUPAC2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide
SMILESCc1[nH]nc2ncc(NC(=O)c3csc(Cc4ccccc4)n3)cc12
InChIInChI=1S/C18H15N5OS/c1-11-14-8-13(9-19-17(14)23-22-11)20-18(24)15-10-25-16(21-15)7-12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,20,24)(H,19,22,23)
InChIKeyVPMKZWUKIYEWSO-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.57
Rot. Bonds4

About 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide

2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 86843498) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide
PubChem CID86843498
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide
SMILESCc1[nH]nc2ncc(NC(=O)c3csc(Cc4ccccc4)n3)cc12
InChIInChI=1S/C18H15N5OS/c1-11-14-8-13(9-19-17(14)23-22-11)20-18(24)15-10-25-16(21-15)7-12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,20,24)(H,19,22,23)
InChIKeyVPMKZWUKIYEWSO-UHFFFAOYSA-N
XLogP3.57
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide (CID 86843498) is 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide is Cc1[nH]nc2ncc(NC(=O)c3csc(Cc4ccccc4)n3)cc12.
What is the InChIKey of 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is VPMKZWUKIYEWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-11-14-8-13(9-19-17(14)23-22-11)20-18(24)15-10-25-16(21-15)7-12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,20,24)(H,19,22,23).
What are the key properties of 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide?
2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86843498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).