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

C27H29N5O2S — CID 70978142

IUPAC2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCc1nc(NC(C)c2cccc(OCC(=O)N3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C27H29N5O2S/c1-18(20-7-6-8-22(13-20)34-16-27(33)32-11-4-3-5-12-32)29-26-15-24(30-19(2)31-26)21-9-10-23-25(14-21)35-17-28-23/h6-10,13-15,17-18H,3-5,11-12,16H2,1-2H3,(H,29,30,31)
InChIKeyWJHLNLAUWPBNOS-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.63
Rot. Bonds7

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

2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 70978142) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID70978142
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCc1nc(NC(C)c2cccc(OCC(=O)N3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C27H29N5O2S/c1-18(20-7-6-8-22(13-20)34-16-27(33)32-11-4-3-5-12-32)29-26-15-24(30-19(2)31-26)21-9-10-23-25(14-21)35-17-28-23/h6-10,13-15,17-18H,3-5,11-12,16H2,1-2H3,(H,29,30,31)
InChIKeyWJHLNLAUWPBNOS-UHFFFAOYSA-N
XLogP5.63
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone (CID 70978142) is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone is Cc1nc(NC(C)c2cccc(OCC(=O)N3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is WJHLNLAUWPBNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-18(20-7-6-8-22(13-20)34-16-27(33)32-11-4-3-5-12-32)29-26-15-24(30-19(2)31-26)21-9-10-23-25(14-21)35-17-28-23/h6-10,13-15,17-18H,3-5,11-12,16H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone?
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 487.63 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 70978142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).