3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one

C19H19ClN4O3S2 — CID 152932795

IUPAC3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H19ClN4O3S2/c20-14-4-5-17(21-12-14)23-7-9-24(10-8-23)18(25)6-11-29(26,27)16-3-1-2-15-19(16)28-13-22-15/h1-5,12-13H,6-11H2
InChIKeyULHKRESSFGQOMT-UHFFFAOYSA-N
MW450.97 g/mol
LogP2.86
Rot. Bonds5

About 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one (PubChem CID 152932795) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one
PubChem CID152932795
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H19ClN4O3S2/c20-14-4-5-17(21-12-14)23-7-9-24(10-8-23)18(25)6-11-29(26,27)16-3-1-2-15-19(16)28-13-22-15/h1-5,12-13H,6-11H2
InChIKeyULHKRESSFGQOMT-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.86
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-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one (CID 152932795) is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one?
The InChIKey is ULHKRESSFGQOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c20-14-4-5-17(21-12-14)23-7-9-24(10-8-23)18(25)6-11-29(26,27)16-3-1-2-15-19(16)28-13-22-15/h1-5,12-13H,6-11H2.
What are the key properties of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one has a molecular weight of 450.97 g/mol, XLogP of 2.86, 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-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 152932795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).