4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide

C22H24ClN5OS — CID 3891439

IUPAC4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1
InChIInChI=1S/C22H24ClN5OS/c1-16-3-9-19(10-4-16)24-21(29)27-11-2-12-28(14-13-27)22-25-20(26-30-22)15-17-5-7-18(23)8-6-17/h3-10H,2,11-15H2,1H3,(H,24,29)
InChIKeyHLUBLNCDLXGSNL-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.83
Rot. Bonds4

About 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide

4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 3891439) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID3891439
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC Name4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1
InChIInChI=1S/C22H24ClN5OS/c1-16-3-9-19(10-4-16)24-21(29)27-11-2-12-28(14-13-27)22-25-20(26-30-22)15-17-5-7-18(23)8-6-17/h3-10H,2,11-15H2,1H3,(H,24,29)
InChIKeyHLUBLNCDLXGSNL-UHFFFAOYSA-N
XLogP4.83
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990
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-[(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
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 4306570
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 5225773
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-ethylpiperazine-1-carboxamide
CID 4242322
N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3566550
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3873509
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide (CID 3891439) is 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HLUBLNCDLXGSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-16-3-9-19(10-4-16)24-21(29)27-11-2-12-28(14-13-27)22-25-20(26-30-22)15-17-5-7-18(23)8-6-17/h3-10H,2,11-15H2,1H3,(H,24,29).
What are the key properties of 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 441.99 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3891439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).