4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide

C22H25N5OS2 — CID 5225773

IUPAC4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccccc4)ns3)CC2)cc1
InChIInChI=1S/C22H25N5OS2/c1-29-19-10-8-18(9-11-19)23-21(28)26-12-5-13-27(15-14-26)22-24-20(25-30-22)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,23,28)
InChIKeyUOPLGWLUFZNNIK-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.59
Rot. Bonds5

About 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide

4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 5225773) has the molecular formula C22H25N5OS2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID5225773
Molecular FormulaC22H25N5OS2
Molecular Weight439.61 g/mol
Exact Mass439.15
IUPAC Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccccc4)ns3)CC2)cc1
InChIInChI=1S/C22H25N5OS2/c1-29-19-10-8-18(9-11-19)23-21(28)26-12-5-13-27(15-14-26)22-24-20(25-30-22)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,23,28)
InChIKeyUOPLGWLUFZNNIK-UHFFFAOYSA-N
XLogP4.59
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-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

4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 3961274
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3927519
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3588808
N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3606402
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3979772
4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4012627
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 5131172

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide (CID 5225773) is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide is CSc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccccc4)ns3)CC2)cc1.
What is the InChIKey of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is UOPLGWLUFZNNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS2/c1-29-19-10-8-18(9-11-19)23-21(28)26-12-5-13-27(15-14-26)22-24-20(25-30-22)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,23,28).
What are the key properties of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide?
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 439.61 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 5225773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).