[4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane

C24H37F3N4O2S — CID 142826926

About [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane

[4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane (PubChem CID 142826926) has the molecular formula C24H37F3N4O2S and a molecular weight of 502.65 g/mol. Its IUPAC name is [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane.

Molecular Properties

• Compound Name: [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
• PubChem CID: 142826926
• Molecular Formula: C24H37F3N4O2S
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.26
• IUPAC Name: [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
• SMILES: CCC.NSNC1CN(C(=O)C2CCC(NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C21H29F3N4O2S.C3H8/c22-21(23,24)15-2-4-18-14(9-15)11-28(12-19(18)27-31-25)20(29)13-1-3-17(10-13)26-16-5-7-30-8-6-16;1-3-2/h2,4,9,13,16-17,19,26-27H,1,3,5-8,10-12,25H2;3H2,1-2H3
• InChIKey: SRRIYPYLOKMYNS-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane?

The IUPAC name of [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane (CID 142826926) is [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane.

What is the SMILES notation for [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane?

The canonical SMILES for [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane is CCC.NSNC1CN(C(=O)C2CCC(NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21.

What is the InChIKey of [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane?

The InChIKey is SRRIYPYLOKMYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2S.C3H8/c22-21(23,24)15-2-4-18-14(9-15)11-28(12-19(18)27-31-25)20(29)13-1-3-17(10-13)26-16-5-7-30-8-6-16;1-3-2/h2,4,9,13,16-17,19,26-27H,1,3,5-8,10-12,25H2;3H2,1-2H3.

What are the key properties of [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane?

[4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane has a molecular weight of 502.65 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane is sourced from PubChem (CID 142826926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).