5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine

C13H18ClN5S — CID 82890060

IUPAC5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCN1CCN(CCNc2c(Cl)ccc3nsnc23)CC1
InChIInChI=1S/C13H18ClN5S/c1-18-6-8-19(9-7-18)5-4-15-12-10(14)2-3-11-13(12)17-20-16-11/h2-3,15H,4-9H2,1H3
InChIKeyNGVRKUFHOIZMDI-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.00
Rot. Bonds4

About 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine

5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 82890060) has the molecular formula C13H18ClN5S and a molecular weight of 311.84 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID82890060
Molecular FormulaC13H18ClN5S
Molecular Weight311.84 g/mol
Exact Mass311.10
IUPAC Name5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCN1CCN(CCNc2c(Cl)ccc3nsnc23)CC1
InChIInChI=1S/C13H18ClN5S/c1-18-6-8-19(9-7-18)5-4-15-12-10(14)2-3-11-13(12)17-20-16-11/h2-3,15H,4-9H2,1H3
InChIKeyNGVRKUFHOIZMDI-UHFFFAOYSA-N
XLogP2.00
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 82890060) is 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine is CN1CCN(CCNc2c(Cl)ccc3nsnc23)CC1.
What is the InChIKey of 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is NGVRKUFHOIZMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5S/c1-18-6-8-19(9-7-18)5-4-15-12-10(14)2-3-11-13(12)17-20-16-11/h2-3,15H,4-9H2,1H3.
What are the key properties of 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 311.84 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 82890060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).