N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H20FN5O3S — CID 5307770

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O3S/c1-28-10-2-3-18(28)12-21-26-27-23(29(21)17-7-4-15(24)5-8-17)33-13-22(30)25-16-6-9-19-20(11-16)32-14-31-19/h2-11H,12-14H2,1H3,(H,25,30)
InChIKeyQLAPKYWEKNXWFA-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.80
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5307770) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5307770
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O3S/c1-28-10-2-3-18(28)12-21-26-27-23(29(21)17-7-4-15(24)5-8-17)33-13-22(30)25-16-6-9-19-20(11-16)32-14-31-19/h2-11H,12-14H2,1H3,(H,25,30)
InChIKeyQLAPKYWEKNXWFA-UHFFFAOYSA-N
XLogP3.80
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5307770) is N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QLAPKYWEKNXWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-28-10-2-3-18(28)12-21-26-27-23(29(21)17-7-4-15(24)5-8-17)33-13-22(30)25-16-6-9-19-20(11-16)32-14-31-19/h2-11H,12-14H2,1H3,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5307770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).