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

C22H25FN4O3S2 — CID 162658118

IUPAC4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C22H25FN4O3S2/c1-15-11-17(23)12-24-22(15)26-8-9-27(16(2)13-26)20(28)7-4-10-32(29,30)19-6-3-5-18-21(19)31-14-25-18/h3,5-6,11-12,14,16H,4,7-10,13H2,1-2H3/t16-/m0/s1
InChIKeyZWFHXZSGBONCGY-INIZCTEOSA-N
MW476.60 g/mol
LogP3.43
Rot. Bonds6

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

4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one (PubChem CID 162658118) has the molecular formula C22H25FN4O3S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
PubChem CID162658118
Molecular FormulaC22H25FN4O3S2
Molecular Weight476.60 g/mol
Exact Mass476.14
IUPAC Name4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C22H25FN4O3S2/c1-15-11-17(23)12-24-22(15)26-8-9-27(16(2)13-26)20(28)7-4-10-32(29,30)19-6-3-5-18-21(19)31-14-25-18/h3,5-6,11-12,14,16H,4,7-10,13H2,1-2H3/t16-/m0/s1
InChIKeyZWFHXZSGBONCGY-INIZCTEOSA-N
XLogP3.43
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one (CID 162658118) is 4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one is Cc1cc(F)cnc1N1CCN(C(=O)CCCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1.
What is the InChIKey of 4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
The InChIKey is ZWFHXZSGBONCGY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN4O3S2/c1-15-11-17(23)12-24-22(15)26-8-9-27(16(2)13-26)20(28)7-4-10-32(29,30)19-6-3-5-18-21(19)31-14-25-18/h3,5-6,11-12,14,16H,4,7-10,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one has a molecular weight of 476.60 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 162658118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).