2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

C16H22N2OS — CID 164753062

IUPAC2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
SMILESCOCCc1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1
InChIInChI=1S/C16H22N2OS/c1-11-3-5-13(17-10-11)12-4-6-15-14(9-12)18-16(20-15)7-8-19-2/h4,6,9,11,13,17H,3,5,7-8,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyZRCQABGYSZODOR-WCQYABFASA-N
MW290.43 g/mol
LogP3.55
Rot. Bonds4

About 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 164753062) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
PubChem CID164753062
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
SMILESCOCCc1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1
InChIInChI=1S/C16H22N2OS/c1-11-3-5-13(17-10-11)12-4-6-15-14(9-12)18-16(20-15)7-8-19-2/h4,6,9,11,13,17H,3,5,7-8,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyZRCQABGYSZODOR-WCQYABFASA-N
XLogP3.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (CID 164753062) is 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is COCCc1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1.
What is the InChIKey of 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
The InChIKey is ZRCQABGYSZODOR-WCQYABFASA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11-3-5-13(17-10-11)12-4-6-15-14(9-12)18-16(20-15)7-8-19-2/h4,6,9,11,13,17H,3,5,7-8,10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 290.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 164753062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).