1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone

C28H31N5O2S — CID 70977815

IUPAC1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(COc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)C1
InChIInChI=1S/C28H31N5O2S/c1-18(22-7-4-8-24(12-22)35-16-21-6-5-11-33(15-21)20(3)34)30-28-14-26(31-19(2)32-28)23-9-10-25-27(13-23)36-17-29-25/h4,7-10,12-14,17-18,21H,5-6,11,15-16H2,1-3H3,(H,30,31,32)
InChIKeyHLPGUXMDJHWMSV-UHFFFAOYSA-N
MW501.66 g/mol
LogP5.87
Rot. Bonds7

About 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone

1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 70977815) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone
PubChem CID70977815
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(COc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)C1
InChIInChI=1S/C28H31N5O2S/c1-18(22-7-4-8-24(12-22)35-16-21-6-5-11-33(15-21)20(3)34)30-28-14-26(31-19(2)32-28)23-9-10-25-27(13-23)36-17-29-25/h4,7-10,12-14,17-18,21H,5-6,11,15-16H2,1-3H3,(H,30,31,32)
InChIKeyHLPGUXMDJHWMSV-UHFFFAOYSA-N
XLogP5.87
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone (CID 70977815) is 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(COc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)C1.
What is the InChIKey of 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is HLPGUXMDJHWMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-18(22-7-4-8-24(12-22)35-16-21-6-5-11-33(15-21)20(3)34)30-28-14-26(31-19(2)32-28)23-9-10-25-27(13-23)36-17-29-25/h4,7-10,12-14,17-18,21H,5-6,11,15-16H2,1-3H3,(H,30,31,32).
What are the key properties of 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone?
1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 501.66 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70977815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).