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

C28H37N5O5S — CID 160572166

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

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane (PubChem CID 160572166) has the molecular formula C28H37N5O5S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane
• PubChem CID: 160572166
• Molecular Formula: C28H37N5O5S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.25
• IUPAC Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane
• SMILES: COC1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4C)C3)ccn2)C1.S
• InChI: InChI=1S/C28H35N5O5.H2S/c1-18-25-6-8-33(14-20(25)3-4-26(18)37-16-24-13-29-17-38-24)15-22(34)12-31-28(35)19-5-7-30-27(9-19)32-21-10-23(11-21)36-2;/h3-5,7,9,13,17,21-23,34H,6,8,10-12,14-16H2,1-2H3,(H,30,32)(H,31,35);1H2/t21?,22-,23?;/m0./s1
• InChIKey: RARNNGLBCIJKHP-NZYWLCQHSA-N
• XLogP: 2.81
• TPSA: 121.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane (CID 160572166) is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane.

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

The canonical SMILES for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane is COC1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4C)C3)ccn2)C1.S.

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

The InChIKey is RARNNGLBCIJKHP-NZYWLCQHSA-N. The full InChI is InChI=1S/C28H35N5O5.H2S/c1-18-25-6-8-33(14-20(25)3-4-26(18)37-16-24-13-29-17-38-24)15-22(34)12-31-28(35)19-5-7-30-27(9-19)32-21-10-23(11-21)36-2;/h3-5,7,9,13,17,21-23,34H,6,8,10-12,14-16H2,1-2H3,(H,30,32)(H,31,35);1H2/t21?,22-,23?;/m0./s1.

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

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane has a molecular weight of 555.70 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane is sourced from PubChem (CID 160572166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).