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

C27H35N5O4S — CID 158442202

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

2-(cyclopentylamino)-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 158442202) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-(cyclopentylamino)-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-(cyclopentylamino)-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: 158442202
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane
• SMILES: O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCCC2)c1.S
• InChI: InChI=1S/C27H33N5O4.H2S/c33-23(13-30-27(34)20-7-9-29-26(12-20)31-22-3-1-2-4-22)16-32-10-8-19-11-24(6-5-21(19)15-32)35-17-25-14-28-18-36-25;/h5-7,9,11-12,14,18,22-23,33H,1-4,8,10,13,15-17H2,(H,29,31)(H,30,34);1H2/t23-;/m0./s1
• InChIKey: HCYMOOXQAQHFJX-BQAIUKQQSA-N
• XLogP: 3.26
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)-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-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane (CID 158442202) is 2-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane is O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCCC2)c1.S.

What is the InChIKey of 2-(cyclopentylamino)-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 HCYMOOXQAQHFJX-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H33N5O4.H2S/c33-23(13-30-27(34)20-7-9-29-26(12-20)31-22-3-1-2-4-22)16-32-10-8-19-11-24(6-5-21(19)15-32)35-17-25-14-28-18-36-25;/h5-7,9,11-12,14,18,22-23,33H,1-4,8,10,13,15-17H2,(H,29,31)(H,30,34);1H2/t23-;/m0./s1.

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

2-(cyclopentylamino)-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 525.68 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopentylamino)-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 158442202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).