N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide

C20H26N4O2S — CID 57404601

About N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide

N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide (PubChem CID 57404601) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide
• PubChem CID: 57404601
• Molecular Formula: C20H26N4O2S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.18
• IUPAC Name: N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide
• SMILES: CS/C=C(C)\N=C\C(=O)NC12CCCC(NC(=O)c3ccccn3)(CC1)C2
• InChI: InChI=1S/C20H26N4O2S/c1-15(13-27-2)22-12-17(25)23-19-7-5-8-20(14-19,10-9-19)24-18(26)16-6-3-4-11-21-16/h3-4,6,11-13H,5,7-10,14H2,1-2H3,(H,23,25)(H,24,26)/b15-13-,22-12+
• InChIKey: GDTGDPNMMNKRKS-WVNRVTEWSA-N
• XLogP: 3.07
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide?

The IUPAC name of N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide (CID 57404601) is N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide?

The canonical SMILES for N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide is CS/C=C(C)\N=C\C(=O)NC12CCCC(NC(=O)c3ccccn3)(CC1)C2.

What is the InChIKey of N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide?

The InChIKey is GDTGDPNMMNKRKS-WVNRVTEWSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-15(13-27-2)22-12-17(25)23-19-7-5-8-20(14-19,10-9-19)24-18(26)16-6-3-4-11-21-16/h3-4,6,11-13H,5,7-10,14H2,1-2H3,(H,23,25)(H,24,26)/b15-13-,22-12+.

What are the key properties of N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide?

N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[(Z)-1-methylsulfanylprop-1-en-2-yl]iminoacetyl]amino]-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide is sourced from PubChem (CID 57404601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).