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

C14H19ClN4S — CID 65473991

IUPAC5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole
SMILESCC(C)C1CN(c2c(Cl)ccc3nsnc23)CCCN1
InChIInChI=1S/C14H19ClN4S/c1-9(2)12-8-19(7-3-6-16-12)14-10(15)4-5-11-13(14)18-20-17-11/h4-5,9,12,16H,3,6-8H2,1-2H3
InChIKeyIAUHHGGFKUONMM-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.17
Rot. Bonds2

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

5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole (PubChem CID 65473991) has the molecular formula C14H19ClN4S and a molecular weight of 310.85 g/mol. Its IUPAC name is 5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole
PubChem CID65473991
Molecular FormulaC14H19ClN4S
Molecular Weight310.85 g/mol
Exact Mass310.10
IUPAC Name5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole
SMILESCC(C)C1CN(c2c(Cl)ccc3nsnc23)CCCN1
InChIInChI=1S/C14H19ClN4S/c1-9(2)12-8-19(7-3-6-16-12)14-10(15)4-5-11-13(14)18-20-17-11/h4-5,9,12,16H,3,6-8H2,1-2H3
InChIKeyIAUHHGGFKUONMM-UHFFFAOYSA-N
XLogP3.17
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.17
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-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole (CID 65473991) is 5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole is CC(C)C1CN(c2c(Cl)ccc3nsnc23)CCCN1.
What is the InChIKey of 5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
The InChIKey is IAUHHGGFKUONMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4S/c1-9(2)12-8-19(7-3-6-16-12)14-10(15)4-5-11-13(14)18-20-17-11/h4-5,9,12,16H,3,6-8H2,1-2H3.
What are the key properties of 5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole?
5-chloro-4-(3-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole has a molecular weight of 310.85 g/mol, XLogP of 3.17, 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-propan-2-yl-1,4-diazepan-1-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 65473991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).