5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine

C14H14ClN5S — CID 104535025

IUPAC5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine
SMILESCCCNc1cncc(Nc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C14H14ClN5S/c1-2-5-17-9-6-10(8-16-7-9)18-13-11(15)3-4-12-14(13)20-21-19-12/h3-4,6-8,17-18H,2,5H2,1H3
InChIKeyKWTRRPSZXPKDMG-UHFFFAOYSA-N
MW319.82 g/mol
LogP4.31
Rot. Bonds5

About 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine

5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine (PubChem CID 104535025) has the molecular formula C14H14ClN5S and a molecular weight of 319.82 g/mol. Its IUPAC name is 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine.

Molecular Properties

Compound Name5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine
PubChem CID104535025
Molecular FormulaC14H14ClN5S
Molecular Weight319.82 g/mol
Exact Mass319.07
IUPAC Name5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine
SMILESCCCNc1cncc(Nc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C14H14ClN5S/c1-2-5-17-9-6-10(8-16-7-9)18-13-11(15)3-4-12-14(13)20-21-19-12/h3-4,6-8,17-18H,2,5H2,1H3
InChIKeyKWTRRPSZXPKDMG-UHFFFAOYSA-N
XLogP4.31
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine
CID 80842096
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
CID 65473471
5-N-(2,4-dichlorophenyl)-3-N-propylpyridine-3,5-diamine
CID 104532123
5-chloro-N-(2-methoxyethyl)-2,1,3-benzothiadiazol-4-amine
CID 65474285
5-chloro-N-(4-chloro-1,2,5-thiadiazol-3-yl)-2,1,3-benzothiadiazol-4-amine
CID 65451949
5-N-(3-chloro-2-fluorophenyl)-3-N-propylpyridine-3,5-diamine
CID 104532112
5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
CID 65473847
5-N-(5-chloro-2-methylphenyl)-3-N-propylpyridine-3,5-diamine
CID 104532088
5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
CID 113326361
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,6-difluorobenzene-1,4-diamine
CID 65475234
5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 82890060

Frequently Asked Questions

What is the IUPAC name of 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine?
The IUPAC name of 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine (CID 104535025) is 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine.
What is the SMILES notation for 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine?
The canonical SMILES for 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine is CCCNc1cncc(Nc2c(Cl)ccc3nsnc23)c1.
What is the InChIKey of 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine?
The InChIKey is KWTRRPSZXPKDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5S/c1-2-5-17-9-6-10(8-16-7-9)18-13-11(15)3-4-12-14(13)20-21-19-12/h3-4,6-8,17-18H,2,5H2,1H3.
What are the key properties of 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine?
5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine has a molecular weight of 319.82 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine is sourced from PubChem (CID 104535025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).