4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one

C22H26FN5OS — CID 150393629

IUPAC4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3nc(N)sc23)[C@@H](C)C1
InChIInChI=1S/C22H26FN5OS/c1-14-11-17(23)12-25-21(14)27-9-10-28(15(2)13-27)19(29)8-4-6-16-5-3-7-18-20(16)30-22(24)26-18/h3,5,7,11-12,15H,4,6,8-10,13H2,1-2H3,(H2,24,26)/t15-/m0/s1
InChIKeyHCFPYEPCXAZYOY-HNNXBMFYSA-N
MW427.55 g/mol
LogP3.78
Rot. Bonds5

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

4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one (PubChem CID 150393629) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
PubChem CID150393629
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3nc(N)sc23)[C@@H](C)C1
InChIInChI=1S/C22H26FN5OS/c1-14-11-17(23)12-25-21(14)27-9-10-28(15(2)13-27)19(29)8-4-6-16-5-3-7-18-20(16)30-22(24)26-18/h3,5,7,11-12,15H,4,6,8-10,13H2,1-2H3,(H2,24,26)/t15-/m0/s1
InChIKeyHCFPYEPCXAZYOY-HNNXBMFYSA-N
XLogP3.78
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one (CID 150393629) is 4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one is Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3nc(N)sc23)[C@@H](C)C1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
The InChIKey is HCFPYEPCXAZYOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-14-11-17(23)12-25-21(14)27-9-10-28(15(2)13-27)19(29)8-4-6-16-5-3-7-18-20(16)30-22(24)26-18/h3,5,7,11-12,15H,4,6,8-10,13H2,1-2H3,(H2,24,26)/t15-/m0/s1.
What are the key properties of 4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one has a molecular weight of 427.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 150393629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).