4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile

About 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile

4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile (PubChem CID 24861264) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile.

Molecular Properties

Compound Name	4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile
PubChem CID	24861264
Molecular Formula	C24H25F3N4O3S
Molecular Weight	506.55 g/mol
Exact Mass	506.16
IUPAC Name	4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile
SMILES	C[C@](N)(CO)c1nnc(-c2ccc(OCCCCCOc3ccc(C#N)cc3)c(C(F)(F)F)c2)s1
InChI	InChI=1S/C24H25F3N4O3S/c1-23(29,15-32)22-31-30-21(35-22)17-7-10-20(19(13-17)24(25,26)27)34-12-4-2-3-11-33-18-8-5-16(14-28)6-9-18/h5-10,13,32H,2-4,11-12,15,29H2,1H3/t23-/m0/s1
InChIKey	LELFLYCUFFVEKY-QHCPKHFHSA-N
XLogP	4.89
TPSA	114.28 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile?

The IUPAC name of 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile (CID 24861264) is 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile.

What is the SMILES notation for 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile?

The canonical SMILES for 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile is C[C@](N)(CO)c1nnc(-c2ccc(OCCCCCOc3ccc(C#N)cc3)c(C(F)(F)F)c2)s1.

What is the InChIKey of 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile?

The InChIKey is LELFLYCUFFVEKY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-23(29,15-32)22-31-30-21(35-22)17-7-10-20(19(13-17)24(25,26)27)34-12-4-2-3-11-33-18-8-5-16(14-28)6-9-18/h5-10,13,32H,2-4,11-12,15,29H2,1H3/t23-/m0/s1.

What are the key properties of 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile?

4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile has a molecular weight of 506.55 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile is sourced from PubChem (CID 24861264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).