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

C25H27FN6OS2 — CID 3473296

IUPAC2-[[4-benzyl-5-[1-(dimethylamino)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)C
InChIInChI=1S/C25H27FN6OS2/c1-4-21(31(2)3)23-29-30-25(32(23)14-17-8-6-5-7-9-17)35-16-22(33)28-24-27-20(15-34-24)18-10-12-19(26)13-11-18/h5-13,15,21H,4,14,16H2,1-3H3,(H,27,28,33)
InChIKeyLEYDRTNITHMRJI-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.33
Rot. Bonds10

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

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 3473296) has the molecular formula C25H27FN6OS2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)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-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID3473296
Molecular FormulaC25H27FN6OS2
Molecular Weight510.66 g/mol
Exact Mass510.17
IUPAC Name2-[[4-benzyl-5-[1-(dimethylamino)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)C
InChIInChI=1S/C25H27FN6OS2/c1-4-21(31(2)3)23-29-30-25(32(23)14-17-8-6-5-7-9-17)35-16-22(33)28-24-27-20(15-34-24)18-10-12-19(26)13-11-18/h5-13,15,21H,4,14,16H2,1-3H3,(H,27,28,33)
InChIKeyLEYDRTNITHMRJI-UHFFFAOYSA-N
XLogP5.33
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.33
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-(dimethylamino)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-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 3473296) is 2-[[4-benzyl-5-[1-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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)C.
What is the InChIKey of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is LEYDRTNITHMRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6OS2/c1-4-21(31(2)3)23-29-30-25(32(23)14-17-8-6-5-7-9-17)35-16-22(33)28-24-27-20(15-34-24)18-10-12-19(26)13-11-18/h5-13,15,21H,4,14,16H2,1-3H3,(H,27,28,33).
What are the key properties of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 510.66 g/mol, XLogP of 5.33, 10 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-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3473296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).