1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one

C23H22ClN3O2S — CID 41190243

IUPAC1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C23H22ClN3O2S/c24-16-11-10-15(14-19(16)26-13-5-9-21(26)28)23(29)27-12-4-3-7-18(27)22-25-17-6-1-2-8-20(17)30-22/h1-2,6,8,10-11,14,18H,3-5,7,9,12-13H2/t18-/m0/s1
InChIKeyZJGPAQWZRYLGNP-SFHVURJKSA-N
MW439.97 g/mol
LogP5.44
Rot. Bonds3

About 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one

1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one (PubChem CID 41190243) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one
PubChem CID41190243
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C23H22ClN3O2S/c24-16-11-10-15(14-19(16)26-13-5-9-21(26)28)23(29)27-12-4-3-7-18(27)22-25-17-6-1-2-8-20(17)30-22/h1-2,6,8,10-11,14,18H,3-5,7,9,12-13H2/t18-/m0/s1
InChIKeyZJGPAQWZRYLGNP-SFHVURJKSA-N
XLogP5.44
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one (CID 41190243) is 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one is O=C1CCCN1c1cc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)ccc1Cl.
What is the InChIKey of 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one?
The InChIKey is ZJGPAQWZRYLGNP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c24-16-11-10-15(14-19(16)26-13-5-9-21(26)28)23(29)27-12-4-3-7-18(27)22-25-17-6-1-2-8-20(17)30-22/h1-2,6,8,10-11,14,18H,3-5,7,9,12-13H2/t18-/m0/s1.
What are the key properties of 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one?
1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one has a molecular weight of 439.97 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 41190243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).