1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C19H16N6O2S — CID 155508099

IUPAC1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1[nH]nc2ncccc12)C1CC(=O)N(c2nc3ccccc3s2)C1
InChIInChI=1S/C19H16N6O2S/c26-16-8-11(10-25(16)19-22-13-5-1-2-6-15(13)28-19)18(27)21-9-14-12-4-3-7-20-17(12)24-23-14/h1-7,11H,8-10H2,(H,21,27)(H,20,23,24)
InChIKeyPTXDPYRNFPCEIQ-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.24
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 155508099) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID155508099
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1[nH]nc2ncccc12)C1CC(=O)N(c2nc3ccccc3s2)C1
InChIInChI=1S/C19H16N6O2S/c26-16-8-11(10-25(16)19-22-13-5-1-2-6-15(13)28-19)18(27)21-9-14-12-4-3-7-20-17(12)24-23-14/h1-7,11H,8-10H2,(H,21,27)(H,20,23,24)
InChIKeyPTXDPYRNFPCEIQ-UHFFFAOYSA-N
XLogP2.24
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 155501749
formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 155939162
N-(3H-benzimidazol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155492188
N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid
CID 155939716
1-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 155502490
(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077557
(3R)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077556
1-(1,3-benzothiazol-2-yl)-N-[1-(methoxymethyl)cyclopentyl]-5-oxopyrrolidine-3-carboxamide
CID 155508924
1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 154563363
1-(1,3-benzothiazol-2-yl)-4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)pyrrolidin-2-one
CID 154820263
1-(1,3-benzothiazol-2-yl)-4-(3-pyridin-4-ylazetidine-1-carbonyl)pyrrolidin-2-one
CID 155497755
2-(benzotriazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)acetamide
CID 138809856

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 155508099) is 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCc1[nH]nc2ncccc12)C1CC(=O)N(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is PTXDPYRNFPCEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c26-16-8-11(10-25(16)19-22-13-5-1-2-6-15(13)28-19)18(27)21-9-14-12-4-3-7-20-17(12)24-23-14/h1-7,11H,8-10H2,(H,21,27)(H,20,23,24).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155508099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).