N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide

C23H22F5N5O2S2 — CID 11592140

IUPACN-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1
InChIInChI=1S/C23H22F5N5O2S2/c24-37(25,26,27,28)21-10-6-18(7-11-21)30-22(34)23-31-19(16-36-23)15-35-20-8-4-17(5-9-20)3-1-2-13-33-14-12-29-32-33/h4-12,14,16H,1-3,13,15H2,(H,30,34)
InChIKeyZPFAWGWWTRLUGE-UHFFFAOYSA-N
MW559.59 g/mol
LogP7.25
Rot. Bonds11

About N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide

N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide (PubChem CID 11592140) has the molecular formula C23H22F5N5O2S2 and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide
PubChem CID11592140
Molecular FormulaC23H22F5N5O2S2
Molecular Weight559.59 g/mol
Exact Mass559.11
IUPAC NameN-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1
InChIInChI=1S/C23H22F5N5O2S2/c24-37(25,26,27,28)21-10-6-18(7-11-21)30-22(34)23-31-19(16-36-23)15-35-20-8-4-17(5-9-20)3-1-2-13-33-14-12-29-32-33/h4-12,14,16H,1-3,13,15H2,(H,30,34)
InChIKeyZPFAWGWWTRLUGE-UHFFFAOYSA-N
XLogP7.25
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide (CID 11592140) is N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide is O=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1.
What is the InChIKey of N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide?
The InChIKey is ZPFAWGWWTRLUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N5O2S2/c24-37(25,26,27,28)21-10-6-18(7-11-21)30-22(34)23-31-19(16-36-23)15-35-20-8-4-17(5-9-20)3-1-2-13-33-14-12-29-32-33/h4-12,14,16H,1-3,13,15H2,(H,30,34).
What are the key properties of N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide?
N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 559.59 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 11592140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).