1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine

C12H14Cl2N4S — CID 65475096

IUPAC1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2c(Cl)cc(Cl)c3nsnc23)C1
InChIInChI=1S/C12H14Cl2N4S/c1-15-5-7-2-3-18(6-7)12-9(14)4-8(13)10-11(12)17-19-16-10/h4,7,15H,2-3,5-6H2,1H3
InChIKeyDWPJRVWOFVBDLB-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.04
Rot. Bonds3

About 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine

1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 65475096) has the molecular formula C12H14Cl2N4S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID65475096
Molecular FormulaC12H14Cl2N4S
Molecular Weight317.25 g/mol
Exact Mass316.03
IUPAC Name1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2c(Cl)cc(Cl)c3nsnc23)C1
InChIInChI=1S/C12H14Cl2N4S/c1-15-5-7-2-3-18(6-7)12-9(14)4-8(13)10-11(12)17-19-16-10/h4,7,15H,2-3,5-6H2,1H3
InChIKeyDWPJRVWOFVBDLB-UHFFFAOYSA-N
XLogP3.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-bromo-2,6-dichlorophenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62512255
N-cyclopropyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-amine
CID 65475540
1-[1-(4-chloro-2,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62513534
N-methyl-1-[(3R)-1-phenylpyrrolidin-3-yl]methanamine
CID 42258344
N-[[1-(2,4,6-trichlorophenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 55081291
1-[1-(2-bromo-3-chlorophenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 103480332
N-methyl-1-[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine
CID 62816102
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63263791
1-[1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63267845
N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62511727
N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 83088385
N-methyl-1-[1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanamine
CID 113491546

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine (CID 65475096) is 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(c2c(Cl)cc(Cl)c3nsnc23)C1.
What is the InChIKey of 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is DWPJRVWOFVBDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4S/c1-15-5-7-2-3-18(6-7)12-9(14)4-8(13)10-11(12)17-19-16-10/h4,7,15H,2-3,5-6H2,1H3.
What are the key properties of 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine?
1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 317.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 65475096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).