4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide

C20H19N5OS — CID 52941315

IUPAC4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(C#Cc3cccnc3)sc12
InChIInChI=1S/C20H19N5OS/c21-19(26)17-12-24-20(25-14-4-2-8-23-11-14)16-9-15(27-18(16)17)6-5-13-3-1-7-22-10-13/h1,3,7,9-10,12,14,23H,2,4,8,11H2,(H2,21,26)(H,24,25)/t14-/m0/s1
InChIKeyBAVMROPUIMWJCX-AWEZNQCLSA-N
MW377.47 g/mol
LogP2.35
Rot. Bonds3

About 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide

4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 52941315) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide
PubChem CID52941315
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(C#Cc3cccnc3)sc12
InChIInChI=1S/C20H19N5OS/c21-19(26)17-12-24-20(25-14-4-2-8-23-11-14)16-9-15(27-18(16)17)6-5-13-3-1-7-22-10-13/h1,3,7,9-10,12,14,23H,2,4,8,11H2,(H2,21,26)(H,24,25)/t14-/m0/s1
InChIKeyBAVMROPUIMWJCX-AWEZNQCLSA-N
XLogP2.35
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide (CID 52941315) is 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide is NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(C#Cc3cccnc3)sc12.
What is the InChIKey of 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is BAVMROPUIMWJCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N5OS/c21-19(26)17-12-24-20(25-14-4-2-8-23-11-14)16-9-15(27-18(16)17)6-5-13-3-1-7-22-10-13/h1,3,7,9-10,12,14,23H,2,4,8,11H2,(H2,21,26)(H,24,25)/t14-/m0/s1.
What are the key properties of 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide?
4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-piperidin-3-yl]amino]-2-(2-pyridin-3-ylethynyl)thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 52941315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).