(9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane

C59H51F6N11O4S2 — CID 158895104

About (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane

(9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (PubChem CID 158895104) has the molecular formula C59H51F6N11O4S2 and a molecular weight of 1156.25 g/mol. Its IUPAC name is (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane.

Molecular Properties

• Compound Name: (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• PubChem CID: 158895104
• Molecular Formula: C59H51F6N11O4S2
• Molecular Weight: 1156.25 g/mol
• Exact Mass: 1155.35
• IUPAC Name: (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• SMILES: CCC#Cc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc(-c2cnco2)c1.NCC#Cc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc(-c2cnco2)c1.S.S
• InChI: InChI=1S/C30H24F3N5O2.C29H23F3N6O2.2H2S/c1-2-3-5-19-12-21(27-16-34-18-40-27)15-23(13-19)35-29(39)38-24-10-11-37(17-24)26-9-8-25(36-28(26)38)20-6-4-7-22(14-20)30(31,32)33;30-29(31,32)21-5-1-4-19(13-21)24-6-7-25-27(36-24)38(23-8-10-37(25)16-23)28(39)35-22-12-18(3-2-9-33)11-20(14-22)26-15-34-17-40-26;;/h4,6-9,12-16,18,24H,2,10-11,17H2,1H3,(H,35,39);1,4-7,11-15,17,23H,8-10,16,33H2,(H,35,39);2*1H2/t24-;23-;;/m00../s1
• InChIKey: JESUEKWEMRDUPM-LXUIRJMWSA-N
• XLogP: 12.40
• TPSA: 175.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.25
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The IUPAC name of (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (CID 158895104) is (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane.

What is the SMILES notation for (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The canonical SMILES for (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is CCC#Cc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc(-c2cnco2)c1.NCC#Cc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc(-c2cnco2)c1.S.S.

What is the InChIKey of (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The InChIKey is JESUEKWEMRDUPM-LXUIRJMWSA-N. The full InChI is InChI=1S/C30H24F3N5O2.C29H23F3N6O2.2H2S/c1-2-3-5-19-12-21(27-16-34-18-40-27)15-23(13-19)35-29(39)38-24-10-11-37(17-24)26-9-8-25(36-28(26)38)20-6-4-7-22(14-20)30(31,32)33;30-29(31,32)21-5-1-4-19(13-21)24-6-7-25-27(36-24)38(23-8-10-37(25)16-23)28(39)35-22-12-18(3-2-9-33)11-20(14-22)26-15-34-17-40-26;;/h4,6-9,12-16,18,24H,2,10-11,17H2,1H3,(H,35,39);1,4-7,11-15,17,23H,8-10,16,33H2,(H,35,39);2*1H2/t24-;23-;;/m00../s1.

What are the key properties of (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

(9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane has a molecular weight of 1156.25 g/mol, XLogP of 12.40, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[3-(3-aminoprop-1-ynyl)-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-but-1-ynyl-5-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is sourced from PubChem (CID 158895104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).