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

C22H24BrN5OS — CID 4590990

IUPACN-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCCN(C(=O)Nc4ccc(Br)cc4)CC3)n2)cc1
InChIInChI=1S/C22H24BrN5OS/c1-16-3-5-17(6-4-16)15-20-25-22(30-26-20)28-12-2-11-27(13-14-28)21(29)24-19-9-7-18(23)8-10-19/h3-10H,2,11-15H2,1H3,(H,24,29)
InChIKeyWQWSHFWJWLVZON-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.94
Rot. Bonds4

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

N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide (PubChem CID 4590990) has the molecular formula C22H24BrN5OS and a molecular weight of 486.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
PubChem CID4590990
Molecular FormulaC22H24BrN5OS
Molecular Weight486.44 g/mol
Exact Mass485.09
IUPAC NameN-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCCN(C(=O)Nc4ccc(Br)cc4)CC3)n2)cc1
InChIInChI=1S/C22H24BrN5OS/c1-16-3-5-17(6-4-16)15-20-25-22(30-26-20)28-12-2-11-27(13-14-28)21(29)24-19-9-7-18(23)8-10-19/h3-10H,2,11-15H2,1H3,(H,24,29)
InChIKeyWQWSHFWJWLVZON-UHFFFAOYSA-N
XLogP4.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4012627
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)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 5225773
1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4217672
N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3566550
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4541596
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 5131172
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3606402

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide (CID 4590990) is N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide is Cc1ccc(Cc2nsc(N3CCCN(C(=O)Nc4ccc(Br)cc4)CC3)n2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is WQWSHFWJWLVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5OS/c1-16-3-5-17(6-4-16)15-20-25-22(30-26-20)28-12-2-11-27(13-14-28)21(29)24-19-9-7-18(23)8-10-19/h3-10H,2,11-15H2,1H3,(H,24,29).
What are the key properties of N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 486.44 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 4590990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).