3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide

C22H22N6O2S — CID 110130504

IUPAC3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1sc2ncccc2c1C1CCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C22H22N6O2S/c1-26(2)22(30)20-19(15-6-5-10-23-21(15)31-20)14-9-11-27(12-14)18(29)13-28-17-8-4-3-7-16(17)24-25-28/h3-8,10,14H,9,11-13H2,1-2H3
InChIKeyVMKQFRIYWVBQGA-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.76
Rot. Bonds4

About 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 110130504) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID110130504
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1sc2ncccc2c1C1CCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C22H22N6O2S/c1-26(2)22(30)20-19(15-6-5-10-23-21(15)31-20)14-9-11-27(12-14)18(29)13-28-17-8-4-3-7-16(17)24-25-28/h3-8,10,14H,9,11-13H2,1-2H3
InChIKeyVMKQFRIYWVBQGA-UHFFFAOYSA-N
XLogP2.76
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 110130503
N,N-dimethyl-3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 127248331
6-[(3S)-1-[2-(benzotriazol-1-yl)acetyl]piperidin-3-yl]-N,N-dimethylpyridine-3-carboxamide
CID 92640653
3-[1-(2-fluorobenzoyl)piperidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 110109938
N,N-dimethyl-3-[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 110091015
N,N-dimethyl-3-[1-(1,3-thiazol-5-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 110090980
N,N-dimethyl-3-[(3S)-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 124944215
N,N-dimethyl-3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 124942891
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
N,N-dimethyl-7-[(3S)-1-propanoylpyrrolidin-3-yl]thieno[2,3-b]pyrazine-6-carboxamide
CID 125006871
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
N,N-dimethyl-7-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[2,3-b]pyrazine-6-carboxamide
CID 125027316

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 110130504) is 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide is CN(C)C(=O)c1sc2ncccc2c1C1CCN(C(=O)Cn2nnc3ccccc32)C1.
What is the InChIKey of 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VMKQFRIYWVBQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-26(2)22(30)20-19(15-6-5-10-23-21(15)31-20)14-9-11-27(12-14)18(29)13-28-17-8-4-3-7-16(17)24-25-28/h3-8,10,14H,9,11-13H2,1-2H3.
What are the key properties of 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 110130504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).