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

C28H31N5O2S — CID 70977499

IUPAC1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone
SMILESCc1nc(NC(C)c2cccc(OCC(=O)N3CCCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C28H31N5O2S/c1-19(21-8-7-9-23(14-21)35-17-28(34)33-12-5-3-4-6-13-33)30-27-16-25(31-20(2)32-27)22-10-11-24-26(15-22)36-18-29-24/h7-11,14-16,18-19H,3-6,12-13,17H2,1-2H3,(H,30,31,32)
InChIKeyXYQCDROBTXBGML-UHFFFAOYSA-N
MW501.66 g/mol
LogP6.02
Rot. Bonds7

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

1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone (PubChem CID 70977499) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone
PubChem CID70977499
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone
SMILESCc1nc(NC(C)c2cccc(OCC(=O)N3CCCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C28H31N5O2S/c1-19(21-8-7-9-23(14-21)35-17-28(34)33-12-5-3-4-6-13-33)30-27-16-25(31-20(2)32-27)22-10-11-24-26(15-22)36-18-29-24/h7-11,14-16,18-19H,3-6,12-13,17H2,1-2H3,(H,30,31,32)
InChIKeyXYQCDROBTXBGML-UHFFFAOYSA-N
XLogP6.02
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 ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone (CID 70977499) is 1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone is Cc1nc(NC(C)c2cccc(OCC(=O)N3CCCCCC3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone?
The InChIKey is XYQCDROBTXBGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-19(21-8-7-9-23(14-21)35-17-28(34)33-12-5-3-4-6-13-33)30-27-16-25(31-20(2)32-27)22-10-11-24-26(15-22)36-18-29-24/h7-11,14-16,18-19H,3-6,12-13,17H2,1-2H3,(H,30,31,32).
What are the key properties of 1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone?
1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone has a molecular weight of 501.66 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethanone is sourced from PubChem (CID 70977499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).