(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

C16H19ClN4OS — CID 133328581

IUPAC(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nsc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C16H19ClN4OS/c1-2-14-18-16(23-19-14)21-8-4-7-20(9-10-21)15(22)12-5-3-6-13(17)11-12/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyCJCQXJOOWOPAMK-UHFFFAOYSA-N
MW350.88 g/mol
LogP3.11
Rot. Bonds3

About (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 133328581) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID133328581
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC Name(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nsc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C16H19ClN4OS/c1-2-14-18-16(23-19-14)21-8-4-7-20(9-10-21)15(22)12-5-3-6-13(17)11-12/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyCJCQXJOOWOPAMK-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone 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

(3-chlorophenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133328030
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
(3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3944414
(3-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3896107
(4-bromophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332965
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 133333010
(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778654
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3944440
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133328573
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778643
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride
CID 119747881

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (CID 133328581) is (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is CCc1nsc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CJCQXJOOWOPAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS/c1-2-14-18-16(23-19-14)21-8-4-7-20(9-10-21)15(22)12-5-3-6-13(17)11-12/h3,5-6,11H,2,4,7-10H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 350.88 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133328581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).