5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole

C15H21ClN4S — CID 65476131

IUPAC5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole
SMILESCCC1(CC)CN(c2c(Cl)ccc3nsnc23)CCCN1
InChIInChI=1S/C15H21ClN4S/c1-3-15(4-2)10-20(9-5-8-17-15)14-11(16)6-7-12-13(14)19-21-18-12/h6-7,17H,3-5,8-10H2,1-2H3
InChIKeyIIMNOMARNFSPGN-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.70
Rot. Bonds3

About 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole

5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole (PubChem CID 65476131) has the molecular formula C15H21ClN4S and a molecular weight of 324.88 g/mol. Its IUPAC name is 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole
PubChem CID65476131
Molecular FormulaC15H21ClN4S
Molecular Weight324.88 g/mol
Exact Mass324.12
IUPAC Name5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole
SMILESCCC1(CC)CN(c2c(Cl)ccc3nsnc23)CCCN1
InChIInChI=1S/C15H21ClN4S/c1-3-15(4-2)10-20(9-5-8-17-15)14-11(16)6-7-12-13(14)19-21-18-12/h6-7,17H,3-5,8-10H2,1-2H3
InChIKeyIIMNOMARNFSPGN-UHFFFAOYSA-N
XLogP3.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole (CID 65476131) is 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole is CCC1(CC)CN(c2c(Cl)ccc3nsnc23)CCCN1.
What is the InChIKey of 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
The InChIKey is IIMNOMARNFSPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4S/c1-3-15(4-2)10-20(9-5-8-17-15)14-11(16)6-7-12-13(14)19-21-18-12/h6-7,17H,3-5,8-10H2,1-2H3.
What are the key properties of 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole has a molecular weight of 324.88 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,3-diethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 65476131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).