2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine

C20H25N3OS — CID 137459495

IUPAC2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine
SMILESCc1cc(-c2ccc(OCC(C)(N)CC(C)C)c3ncsc23)ccn1
InChIInChI=1S/C20H25N3OS/c1-13(2)10-20(4,21)11-24-17-6-5-16(19-18(17)23-12-25-19)15-7-8-22-14(3)9-15/h5-9,12-13H,10-11,21H2,1-4H3
InChIKeyHLAIMYHCRRKUPV-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.81
Rot. Bonds6

About 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine

2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine (PubChem CID 137459495) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine.

Molecular Properties

Compound Name2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine
PubChem CID137459495
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine
SMILESCc1cc(-c2ccc(OCC(C)(N)CC(C)C)c3ncsc23)ccn1
InChIInChI=1S/C20H25N3OS/c1-13(2)10-20(4,21)11-24-17-6-5-16(19-18(17)23-12-25-19)15-7-8-22-14(3)9-15/h5-9,12-13H,10-11,21H2,1-4H3
InChIKeyHLAIMYHCRRKUPV-UHFFFAOYSA-N
XLogP4.81
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine?
The IUPAC name of 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine (CID 137459495) is 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine.
What is the SMILES notation for 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine?
The canonical SMILES for 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine is Cc1cc(-c2ccc(OCC(C)(N)CC(C)C)c3ncsc23)ccn1.
What is the InChIKey of 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine?
The InChIKey is HLAIMYHCRRKUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-13(2)10-20(4,21)11-24-17-6-5-16(19-18(17)23-12-25-19)15-7-8-22-14(3)9-15/h5-9,12-13H,10-11,21H2,1-4H3.
What are the key properties of 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine?
2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine has a molecular weight of 355.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine is sourced from PubChem (CID 137459495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).