2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane

C29H38N6O5S — CID 157236135

About 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane

2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane (PubChem CID 157236135) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane
• PubChem CID: 157236135
• Molecular Formula: C29H38N6O5S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.26
• IUPAC Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5cnco5)ccc4C3)ccn2)CC1.S
• InChI: InChI=1S/C29H36N6O5.H2S/c1-20(36)35-10-6-24(7-11-35)33-28-13-22(4-8-31-28)29(38)32-14-25(37)17-34-9-5-21-12-26(3-2-23(21)16-34)39-18-27-15-30-19-40-27;/h2-4,8,12-13,15,19,24-25,37H,5-7,9-11,14,16-18H2,1H3,(H,31,33)(H,32,38);1H2/t25-;/m0./s1
• InChIKey: AUQSOBRXNFFRSB-UQIIZPHYSA-N
• XLogP: 2.33
• TPSA: 133.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane?

The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane (CID 157236135) is 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane.

What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane?

The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5cnco5)ccc4C3)ccn2)CC1.S.

What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane?

The InChIKey is AUQSOBRXNFFRSB-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H36N6O5.H2S/c1-20(36)35-10-6-24(7-11-35)33-28-13-22(4-8-31-28)29(38)32-14-25(37)17-34-9-5-21-12-26(3-2-23(21)16-34)39-18-27-15-30-19-40-27;/h2-4,8,12-13,15,19,24-25,37H,5-7,9-11,14,16-18H2,1H3,(H,31,33)(H,32,38);1H2/t25-;/m0./s1.

What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane?

2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane has a molecular weight of 582.73 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane is sourced from PubChem (CID 157236135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).