N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C21H25N5OS — CID 90719884

IUPACN-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc2[nH]ncc2c1NC1CCSCC1
InChIInChI=1S/C21H25N5OS/c1-2-26(14-15-6-4-3-5-7-15)21(27)18-12-22-20-17(13-23-25-20)19(18)24-16-8-10-28-11-9-16/h3-7,12-13,16H,2,8-11,14H2,1H3,(H2,22,23,24,25)
InChIKeySGWDEAYVUGZDFA-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.93
Rot. Bonds6

About N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 90719884) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID90719884
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc2[nH]ncc2c1NC1CCSCC1
InChIInChI=1S/C21H25N5OS/c1-2-26(14-15-6-4-3-5-7-15)21(27)18-12-22-20-17(13-23-25-20)19(18)24-16-8-10-28-11-9-16/h3-7,12-13,16H,2,8-11,14H2,1H3,(H2,22,23,24,25)
InChIKeySGWDEAYVUGZDFA-UHFFFAOYSA-N
XLogP3.93
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 90719884) is N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is CCN(Cc1ccccc1)C(=O)c1cnc2[nH]ncc2c1NC1CCSCC1.
What is the InChIKey of N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is SGWDEAYVUGZDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-2-26(14-15-6-4-3-5-7-15)21(27)18-12-22-20-17(13-23-25-20)19(18)24-16-8-10-28-11-9-16/h3-7,12-13,16H,2,8-11,14H2,1H3,(H2,22,23,24,25).
What are the key properties of N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-(thian-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 90719884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).