2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

C26H29FN6OS2 — CID 88971179

IUPAC2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1Cc1ccccc1)N(C)CC
InChIInChI=1S/C26H29FN6OS2/c1-4-22(32(3)5-2)24-30-31-26(33(24)15-18-9-7-6-8-10-18)36-17-23(34)29-25-28-21(16-35-25)19-11-13-20(27)14-12-19/h6-14,16,22H,4-5,15,17H2,1-3H3,(H,28,29,34)
InChIKeyUOEOCDDCIGCASW-UHFFFAOYSA-N
MW524.69 g/mol
LogP5.72
Rot. Bonds11

About 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 88971179) has the molecular formula C26H29FN6OS2 and a molecular weight of 524.69 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID88971179
Molecular FormulaC26H29FN6OS2
Molecular Weight524.69 g/mol
Exact Mass524.18
IUPAC Name2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1Cc1ccccc1)N(C)CC
InChIInChI=1S/C26H29FN6OS2/c1-4-22(32(3)5-2)24-30-31-26(33(24)15-18-9-7-6-8-10-18)36-17-23(34)29-25-28-21(16-35-25)19-11-13-20(27)14-12-19/h6-14,16,22H,4-5,15,17H2,1-3H3,(H,28,29,34)
InChIKeyUOEOCDDCIGCASW-UHFFFAOYSA-N
XLogP5.72
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 88971179) is 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is CCC(c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1Cc1ccccc1)N(C)CC.
What is the InChIKey of 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is UOEOCDDCIGCASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6OS2/c1-4-22(32(3)5-2)24-30-31-26(33(24)15-18-9-7-6-8-10-18)36-17-23(34)29-25-28-21(16-35-25)19-11-13-20(27)14-12-19/h6-14,16,22H,4-5,15,17H2,1-3H3,(H,28,29,34).
What are the key properties of 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 524.69 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 88971179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).