N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide

C22H31N5O4S — CID 55766803

About N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide

N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide (PubChem CID 55766803) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide.

Molecular Properties

• Compound Name: N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
• PubChem CID: 55766803
• Molecular Formula: C22H31N5O4S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.21
• IUPAC Name: N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
• SMILES: O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C22H31N5O4S/c28-21(23-12-5-15-27-22(29)26-14-4-3-8-20(26)25-27)11-13-24-32(30,31)19-10-9-17-6-1-2-7-18(17)16-19/h9-10,16,24H,1-8,11-15H2,(H,23,28)
• InChIKey: CPNKDFIHWQBOIL-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide?

The IUPAC name of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide (CID 55766803) is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide.

What is the SMILES notation for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide?

The canonical SMILES for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCCn1nc2n(c1=O)CCCC2.

What is the InChIKey of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide?

The InChIKey is CPNKDFIHWQBOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c28-21(23-12-5-15-27-22(29)26-14-4-3-8-20(26)25-27)11-13-24-32(30,31)19-10-9-17-6-1-2-7-18(17)16-19/h9-10,16,24H,1-8,11-15H2,(H,23,28).

What are the key properties of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide?

N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide has a molecular weight of 461.59 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 55766803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).