(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane

About (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane

(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane (PubChem CID 160802423) has the molecular formula C27H27F3N6O4S2 and a molecular weight of 620.68 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane.

Molecular Properties

Compound Name	(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
PubChem CID	160802423
Molecular Formula	C27H27F3N6O4S2
Molecular Weight	620.68 g/mol
Exact Mass	620.15
IUPAC Name	(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
SMILES	O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)nn1.S
InChI	InChI=1S/C27H25F3N6O4S.H2S/c28-27(29,30)40-20-11-6-7-17(15-20)16-22(37)31-21-14-13-19(33-34-21)10-4-5-12-23-35-36-26(41-23)32-25(39)24(38)18-8-2-1-3-9-18;/h1-3,6-9,11,13-15,24,38H,4-5,10,12,16H2,(H,31,34,37)(H,32,36,39);1H2/t24-;/m0./s1
InChIKey	SDGIJVKLKWPMDC-JIDHJSLPSA-N
XLogP	4.76
TPSA	139.22 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane?

The IUPAC name of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane (CID 160802423) is (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane.

What is the SMILES notation for (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane?

The canonical SMILES for (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)nn1.S.

What is the InChIKey of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane?

The InChIKey is SDGIJVKLKWPMDC-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H25F3N6O4S.H2S/c28-27(29,30)40-20-11-6-7-17(15-20)16-22(37)31-21-14-13-19(33-34-21)10-4-5-12-23-35-36-26(41-23)32-25(39)24(38)18-8-2-1-3-9-18;/h1-3,6-9,11,13-15,24,38H,4-5,10,12,16H2,(H,31,34,37)(H,32,36,39);1H2/t24-;/m0./s1.

What are the key properties of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane?

(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane has a molecular weight of 620.68 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane is sourced from PubChem (CID 160802423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).