6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane

C18H22BrN3O2S — CID 142389739

IUPAC6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane
SMILESCCC.CNc1nc2c(OC)cc(OCc3ccnc(Br)c3)cc2s1
InChIInChI=1S/C15H14BrN3O2S.C3H8/c1-17-15-19-14-11(20-2)6-10(7-12(14)22-15)21-8-9-3-4-18-13(16)5-9;1-3-2/h3-7H,8H2,1-2H3,(H,17,19);3H2,1-2H3
InChIKeyJYMDFXFWQKQFQL-UHFFFAOYSA-N
MW424.36 g/mol
LogP5.50
Rot. Bonds5

About 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane

6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane (PubChem CID 142389739) has the molecular formula C18H22BrN3O2S and a molecular weight of 424.36 g/mol. Its IUPAC name is 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane.

Molecular Properties

Compound Name6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane
PubChem CID142389739
Molecular FormulaC18H22BrN3O2S
Molecular Weight424.36 g/mol
Exact Mass423.06
IUPAC Name6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane
SMILESCCC.CNc1nc2c(OC)cc(OCc3ccnc(Br)c3)cc2s1
InChIInChI=1S/C15H14BrN3O2S.C3H8/c1-17-15-19-14-11(20-2)6-10(7-12(14)22-15)21-8-9-3-4-18-13(16)5-9;1-3-2/h3-7H,8H2,1-2H3,(H,17,19);3H2,1-2H3
InChIKeyJYMDFXFWQKQFQL-UHFFFAOYSA-N
XLogP5.50
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4,6-dimethoxy-N-methyl-1,3-benzothiazol-2-amine
CID 82105804
4-bromo-6-methoxy-N-methyl-1,3-benzothiazol-2-amine
CID 82549421
1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea
CID 135169370
N-cyclohexyl-4-methoxy-6-[[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]methoxy]-1,3-benzothiazol-2-amine
CID 142389736
1-[4-[[2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea
CID 135157004
7-chloro-4-methoxy-N-methyl-6-phenylmethoxy-1,3-benzothiazol-2-amine;propane
CID 142389723
(4,6-dimethoxy-1,3-benzothiazol-2-yl)hydrazine
CID 5228893
N'-(4,6-dimethoxy-1,3-benzothiazol-2-yl)furan-2-carbohydrazide
CID 43953269
4,6-dimethoxy-N-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 43968726
N-benzyl-4,6-diethoxy-1,3-benzothiazol-2-amine
CID 82549644
6-methoxy-N,4,5-trimethyl-1,3-benzothiazol-2-amine
CID 82548705
4,6-dimethoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 82105841

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane?
The IUPAC name of 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane (CID 142389739) is 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane.
What is the SMILES notation for 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane?
The canonical SMILES for 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane is CCC.CNc1nc2c(OC)cc(OCc3ccnc(Br)c3)cc2s1.
What is the InChIKey of 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane?
The InChIKey is JYMDFXFWQKQFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S.C3H8/c1-17-15-19-14-11(20-2)6-10(7-12(14)22-15)21-8-9-3-4-18-13(16)5-9;1-3-2/h3-7H,8H2,1-2H3,(H,17,19);3H2,1-2H3.
What are the key properties of 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane?
6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane has a molecular weight of 424.36 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane is sourced from PubChem (CID 142389739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).