N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane

C25H38N4O4S — CID 158609349

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane (PubChem CID 158609349) has the molecular formula C25H38N4O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane
• PubChem CID: 158609349
• Molecular Formula: C25H38N4O4S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.26
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane
• SMILES: O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2C3CCC2COC3)CC1.S
• InChI: InChI=1S/C25H36N4O4.H2S/c30-23(15-27-10-7-18-3-1-2-4-20(18)14-27)13-26-25(32)28-11-8-19(9-12-28)24(31)29-21-5-6-22(29)17-33-16-21;/h1-4,19,21-23,30H,5-17H2,(H,26,32);1H2/t21?,22?,23-;/m0./s1
• InChIKey: HWQFNMLKHMWGLH-XRLHDRRJSA-N
• XLogP: 1.33
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane (CID 158609349) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2C3CCC2COC3)CC1.S.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane?

The InChIKey is HWQFNMLKHMWGLH-XRLHDRRJSA-N. The full InChI is InChI=1S/C25H36N4O4.H2S/c30-23(15-27-10-7-18-3-1-2-4-20(18)14-27)13-26-25(32)28-11-8-19(9-12-28)24(31)29-21-5-6-22(29)17-33-16-21;/h1-4,19,21-23,30H,5-17H2,(H,26,32);1H2/t21?,22?,23-;/m0./s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane has a molecular weight of 490.67 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane is sourced from PubChem (CID 158609349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).