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

C13H17ClN4S — CID 65450495

IUPAC5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole
SMILESCCC1CN(c2c(Cl)ccc3nsnc23)CCCN1
InChIInChI=1S/C13H17ClN4S/c1-2-9-8-18(7-3-6-15-9)13-10(14)4-5-11-12(13)17-19-16-11/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyVCFALOPORPBVDI-UHFFFAOYSA-N
MW296.83 g/mol
LogP2.92
Rot. Bonds2

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

5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole (PubChem CID 65450495) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole
PubChem CID65450495
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole
SMILESCCC1CN(c2c(Cl)ccc3nsnc23)CCCN1
InChIInChI=1S/C13H17ClN4S/c1-2-9-8-18(7-3-6-15-9)13-10(14)4-5-11-12(13)17-19-16-11/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyVCFALOPORPBVDI-UHFFFAOYSA-N
XLogP2.92
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 52.92
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-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole (CID 65450495) is 5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole is CCC1CN(c2c(Cl)ccc3nsnc23)CCCN1.
What is the InChIKey of 5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
The InChIKey is VCFALOPORPBVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-2-9-8-18(7-3-6-15-9)13-10(14)4-5-11-12(13)17-19-16-11/h4-5,9,15H,2-3,6-8H2,1H3.
What are the key properties of 5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole has a molecular weight of 296.83 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-ethyl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 65450495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).