N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide

C24H22F3N5O2S2 — CID 11713521

IUPACN-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N5O2S2/c25-24(26,27)36-21-10-6-18(7-11-21)22(33)30-23-29-19(16-35-23)15-34-20-8-4-17(5-9-20)3-1-2-13-32-14-12-28-31-32/h4-12,14,16H,1-3,13,15H2,(H,29,30,33)
InChIKeyLEHGOLFNRRXITR-UHFFFAOYSA-N
MW533.60 g/mol
LogP6.20
Rot. Bonds11

About N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide

N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 11713521) has the molecular formula C24H22F3N5O2S2 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID11713521
Molecular FormulaC24H22F3N5O2S2
Molecular Weight533.60 g/mol
Exact Mass533.12
IUPAC NameN-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N5O2S2/c25-24(26,27)36-21-10-6-18(7-11-21)22(33)30-23-29-19(16-35-23)15-34-20-8-4-17(5-9-20)3-1-2-13-32-14-12-28-31-32/h4-12,14,16H,1-3,13,15H2,(H,29,30,33)
InChIKeyLEHGOLFNRRXITR-UHFFFAOYSA-N
XLogP6.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide (CID 11713521) is N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide is O=C(Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is LEHGOLFNRRXITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S2/c25-24(26,27)36-21-10-6-18(7-11-21)22(33)30-23-29-19(16-35-23)15-34-20-8-4-17(5-9-20)3-1-2-13-32-14-12-28-31-32/h4-12,14,16H,1-3,13,15H2,(H,29,30,33).
What are the key properties of N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 533.60 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 11713521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).