N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide

C15H16N4OS3 — CID 121029761

IUPACN-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)CCSc1nnc(NC(=O)c2nc3ccccc3s2)s1
InChIInChI=1S/C15H16N4OS3/c1-9(2)7-8-21-15-19-18-14(23-15)17-12(20)13-16-10-5-3-4-6-11(10)22-13/h3-6,9H,7-8H2,1-2H3,(H,17,18,20)
InChIKeyIJIRQAPSSACDIZ-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.54
Rot. Bonds6

About N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide

N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 121029761) has the molecular formula C15H16N4OS3 and a molecular weight of 364.52 g/mol. Its IUPAC name is N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID121029761
Molecular FormulaC15H16N4OS3
Molecular Weight364.52 g/mol
Exact Mass364.05
IUPAC NameN-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)CCSc1nnc(NC(=O)c2nc3ccccc3s2)s1
InChIInChI=1S/C15H16N4OS3/c1-9(2)7-8-21-15-19-18-14(23-15)17-12(20)13-16-10-5-3-4-6-11(10)22-13/h3-6,9H,7-8H2,1-2H3,(H,17,18,20)
InChIKeyIJIRQAPSSACDIZ-UHFFFAOYSA-N
XLogP4.54
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-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

Related Compounds

N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029828
N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029834
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029797
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 56766158
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029798
N-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 30715657
2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6492842
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
5-cyclopropyl-N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121029996
N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 42578596
N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (CID 121029761) is N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is CC(C)CCSc1nnc(NC(=O)c2nc3ccccc3s2)s1.
What is the InChIKey of N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is IJIRQAPSSACDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS3/c1-9(2)7-8-21-15-19-18-14(23-15)17-12(20)13-16-10-5-3-4-6-11(10)22-13/h3-6,9H,7-8H2,1-2H3,(H,17,18,20).
What are the key properties of N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 364.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 121029761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).