N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C18H20FN7O2S — CID 118640665

IUPACN-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3ccccc3)s2)nn1
InChIInChI=1S/C18H20FN7O2S/c1-20-16(27)14-11-26(25-22-14)10-13(19)7-8-15-23-24-18(29-15)17(28)21-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,27)(H,21,28)
InChIKeyCCMMCTSXZGDADQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.39
Rot. Bonds9

About N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640665) has the molecular formula C18H20FN7O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640665
Molecular FormulaC18H20FN7O2S
Molecular Weight417.47 g/mol
Exact Mass417.14
IUPAC NameN-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3ccccc3)s2)nn1
InChIInChI=1S/C18H20FN7O2S/c1-20-16(27)14-11-26(25-22-14)10-13(19)7-8-15-23-24-18(29-15)17(28)21-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,27)(H,21,28)
InChIKeyCCMMCTSXZGDADQ-UHFFFAOYSA-N
XLogP1.39
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide 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-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640665) is N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3ccccc3)s2)nn1.
What is the InChIKey of N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CCMMCTSXZGDADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O2S/c1-20-16(27)14-11-26(25-22-14)10-13(19)7-8-15-23-24-18(29-15)17(28)21-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,27)(H,21,28).
What are the key properties of N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).