2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone

C21H24FN5OS — CID 162664403

IUPAC2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone
SMILESCc1cc(F)cnc1N1CCN(C(=O)CNCc2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C21H24FN5OS/c1-14-8-17(22)10-24-21(14)26-6-7-27(15(2)12-26)19(28)11-23-9-16-4-3-5-18-20(16)29-13-25-18/h3-5,8,10,13,15,23H,6-7,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHRZLNIWLGOCEOA-HNNXBMFYSA-N
MW413.52 g/mol
LogP2.97
Rot. Bonds5

About 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone

2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 162664403) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone
PubChem CID162664403
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone
SMILESCc1cc(F)cnc1N1CCN(C(=O)CNCc2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C21H24FN5OS/c1-14-8-17(22)10-24-21(14)26-6-7-27(15(2)12-26)19(28)11-23-9-16-4-3-5-18-20(16)29-13-25-18/h3-5,8,10,13,15,23H,6-7,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHRZLNIWLGOCEOA-HNNXBMFYSA-N
XLogP2.97
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone (CID 162664403) is 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone is Cc1cc(F)cnc1N1CCN(C(=O)CNCc2cccc3ncsc23)[C@@H](C)C1.
What is the InChIKey of 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is HRZLNIWLGOCEOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-14-8-17(22)10-24-21(14)26-6-7-27(15(2)12-26)19(28)11-23-9-16-4-3-5-18-20(16)29-13-25-18/h3-5,8,10,13,15,23H,6-7,9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone?
2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 162664403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).