(5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide

C36H38Br2N8O6S4 — CID 162168040

IUPAC(5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide
SMILESCOc1ccc2sc(-c3cncc(CNS(C)(=O)=O)c3)nc2c1.COc1ccc2scnc2c1.CS(=O)(=O)NCc1cncc(Br)c1.NCc1cncc(Br)c1
InChIInChI=1S/C15H15N3O3S2.C8H7NOS.C7H9BrN2O2S.C6H7BrN2/c1-21-12-3-4-14-13(6-12)18-15(22-14)11-5-10(7-16-9-11)8-17-23(2,19)20;1-10-6-2-3-8-7(4-6)9-5-11-8;1-13(11,12)10-4-6-2-7(8)5-9-3-6;7-6-1-5(2-8)3-9-4-6/h3-7,9,17H,8H2,1-2H3;2-5H,1H3;2-3,5,10H,4H2,1H3;1,3-4H,2,8H2
InChIKeyZNKDIFNCBQUYEA-UHFFFAOYSA-N
MW966.83 g/mol
LogP6.92
Rot. Bonds10

About (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide

(5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide (PubChem CID 162168040) has the molecular formula C36H38Br2N8O6S4 and a molecular weight of 966.83 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide
PubChem CID162168040
Molecular FormulaC36H38Br2N8O6S4
Molecular Weight966.83 g/mol
Exact Mass964.02
IUPAC Name(5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide
SMILESCOc1ccc2sc(-c3cncc(CNS(C)(=O)=O)c3)nc2c1.COc1ccc2scnc2c1.CS(=O)(=O)NCc1cncc(Br)c1.NCc1cncc(Br)c1
InChIInChI=1S/C15H15N3O3S2.C8H7NOS.C7H9BrN2O2S.C6H7BrN2/c1-21-12-3-4-14-13(6-12)18-15(22-14)11-5-10(7-16-9-11)8-17-23(2,19)20;1-10-6-2-3-8-7(4-6)9-5-11-8;1-13(11,12)10-4-6-2-7(8)5-9-3-6;7-6-1-5(2-8)3-9-4-6/h3-7,9,17H,8H2,1-2H3;2-5H,1H3;2-3,5,10H,4H2,1H3;1,3-4H,2,8H2
InChIKeyZNKDIFNCBQUYEA-UHFFFAOYSA-N
XLogP6.92
TPSA201.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.83
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide
CID 134434300
[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]methanamine
CID 170352699
N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide
CID 59534656
2-amino-N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;hydrochloride
CID 142322408
ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine
CID 142322420
2,6-bis(4-methoxyphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 58983612
2,6-bis[4-[6-[4-([1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 101175116
5-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidin-2-amine
CID 24804069
5-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxylic acid
CID 134434727
5-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpyrimidin-2-amine
CID 24804067
1,3-benzothiazol-5-yl trifluoromethanesulfonate
CID 142781273
N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide
CID 104856887

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide?
The IUPAC name of (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide (CID 162168040) is (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide.
What is the SMILES notation for (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide?
The canonical SMILES for (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide is COc1ccc2sc(-c3cncc(CNS(C)(=O)=O)c3)nc2c1.COc1ccc2scnc2c1.CS(=O)(=O)NCc1cncc(Br)c1.NCc1cncc(Br)c1.
What is the InChIKey of (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide?
The InChIKey is ZNKDIFNCBQUYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2.C8H7NOS.C7H9BrN2O2S.C6H7BrN2/c1-21-12-3-4-14-13(6-12)18-15(22-14)11-5-10(7-16-9-11)8-17-23(2,19)20;1-10-6-2-3-8-7(4-6)9-5-11-8;1-13(11,12)10-4-6-2-7(8)5-9-3-6;7-6-1-5(2-8)3-9-4-6/h3-7,9,17H,8H2,1-2H3;2-5H,1H3;2-3,5,10H,4H2,1H3;1,3-4H,2,8H2.
What are the key properties of (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide?
(5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide has a molecular weight of 966.83 g/mol, XLogP of 6.92, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)methanamine;N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide;5-methoxy-1,3-benzothiazole;N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide is sourced from PubChem (CID 162168040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).