6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine

C28H33N5OS — CID 70977553

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCN1CCCC(COc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)C1
InChIInChI=1S/C28H33N5OS/c1-4-33-12-6-7-21(16-33)17-34-24-9-5-8-22(13-24)19(2)30-28-15-26(31-20(3)32-28)23-10-11-25-27(14-23)35-18-29-25/h5,8-11,13-15,18-19,21H,4,6-7,12,16-17H2,1-3H3,(H,30,31,32)
InChIKeyXSKOWFNRLGQTID-UHFFFAOYSA-N
MW487.67 g/mol
LogP6.35
Rot. Bonds8

About 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70977553) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70977553
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCN1CCCC(COc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)C1
InChIInChI=1S/C28H33N5OS/c1-4-33-12-6-7-21(16-33)17-34-24-9-5-8-22(13-24)19(2)30-28-15-26(31-20(3)32-28)23-10-11-25-27(14-23)35-18-29-25/h5,8-11,13-15,18-19,21H,4,6-7,12,16-17H2,1-3H3,(H,30,31,32)
InChIKeyXSKOWFNRLGQTID-UHFFFAOYSA-N
XLogP6.35
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70977553) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine is CCN1CCCC(COc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)C1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is XSKOWFNRLGQTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-4-33-12-6-7-21(16-33)17-34-24-9-5-8-22(13-24)19(2)30-28-15-26(31-20(3)32-28)23-10-11-25-27(14-23)35-18-29-25/h5,8-11,13-15,18-19,21H,4,6-7,12,16-17H2,1-3H3,(H,30,31,32).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 487.67 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[(1-ethylpiperidin-3-yl)methoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70977553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).