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

C12H15ClN4OS — CID 79171402

IUPAC5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCN1CCOC(CNc2c(Cl)ccc3nsnc23)C1
InChIInChI=1S/C12H15ClN4OS/c1-17-4-5-18-8(7-17)6-14-11-9(13)2-3-10-12(11)16-19-15-10/h2-3,8,14H,4-7H2,1H3
InChIKeyVJDVPYMBQPKFIF-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.09
Rot. Bonds3

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

5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 79171402) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is 5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID79171402
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCN1CCOC(CNc2c(Cl)ccc3nsnc23)C1
InChIInChI=1S/C12H15ClN4OS/c1-17-4-5-18-8(7-17)6-14-11-9(13)2-3-10-12(11)16-19-15-10/h2-3,8,14H,4-7H2,1H3
InChIKeyVJDVPYMBQPKFIF-UHFFFAOYSA-N
XLogP2.09
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine
CID 65473653
2,6-dichloro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,4-diamine
CID 106890563
1-(3,4-dichlorophenyl)-N-[(4-methylmorpholin-2-yl)methyl]ethanamine
CID 78960515
3-chloro-4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 83107478
5-methyl-N-[(4-methylmorpholin-2-yl)methyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 79071671
5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79072334
N-[(5-chlorothiophen-2-yl)methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
CID 95598780
5-chloro-2,4-dimethoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172466
N-(2,6-dichlorophenyl)-2-[(4-methylmorpholin-2-yl)methylamino]acetamide
CID 78960893
2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzoic acid
CID 79072368
4,6-dimethyl-N-[(4-methylmorpholin-2-yl)methyl]pyrimidin-2-amine
CID 78952498
6-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106768037

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 79171402) is 5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine is CN1CCOC(CNc2c(Cl)ccc3nsnc23)C1.
What is the InChIKey of 5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is VJDVPYMBQPKFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c1-17-4-5-18-8(7-17)6-14-11-9(13)2-3-10-12(11)16-19-15-10/h2-3,8,14H,4-7H2,1H3.
What are the key properties of 5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 298.80 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 79171402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).