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

C21H23FN4O3S2 — CID 159270788

IUPAC3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C21H23FN4O3S2/c1-14-10-16(22)11-23-21(14)25-7-8-26(15(2)12-25)19(27)6-9-31(28,29)18-5-3-4-17-20(18)30-13-24-17/h3-5,10-11,13,15H,6-9,12H2,1-2H3/t15-/m0/s1
InChIKeyKXRLNFSMLJOJOD-HNNXBMFYSA-N
MW462.57 g/mol
LogP3.04
Rot. Bonds5

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

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 159270788) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID159270788
Molecular FormulaC21H23FN4O3S2
Molecular Weight462.57 g/mol
Exact Mass462.12
IUPAC Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C21H23FN4O3S2/c1-14-10-16(22)11-23-21(14)25-7-8-26(15(2)12-25)19(27)6-9-31(28,29)18-5-3-4-17-20(18)30-13-24-17/h3-5,10-11,13,15H,6-9,12H2,1-2H3/t15-/m0/s1
InChIKeyKXRLNFSMLJOJOD-HNNXBMFYSA-N
XLogP3.04
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one (CID 159270788) is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one is Cc1cc(F)cnc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1.
What is the InChIKey of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is KXRLNFSMLJOJOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c1-14-10-16(22)11-23-21(14)25-7-8-26(15(2)12-25)19(27)6-9-31(28,29)18-5-3-4-17-20(18)30-13-24-17/h3-5,10-11,13,15H,6-9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 462.57 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 159270788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).