4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

C22H22N4O2S — CID 9377928

IUPAC4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc2N1
InChIInChI=1S/C22H22N4O2S/c27-20-13-26(18-9-3-1-7-16(18)23-20)21(28)14-25-11-5-6-15(12-25)22-24-17-8-2-4-10-19(17)29-22/h1-4,7-10,15H,5-6,11-14H2,(H,23,27)/t15-/m1/s1
InChIKeyKUKHFRSBPSQBDQ-OAHLLOKOSA-N
MW406.51 g/mol
LogP3.46
Rot. Bonds3

About 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 9377928) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID9377928
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc2N1
InChIInChI=1S/C22H22N4O2S/c27-20-13-26(18-9-3-1-7-16(18)23-20)21(28)14-25-11-5-6-15(12-25)22-24-17-8-2-4-10-19(17)29-22/h1-4,7-10,15H,5-6,11-14H2,(H,23,27)/t15-/m1/s1
InChIKeyKUKHFRSBPSQBDQ-OAHLLOKOSA-N
XLogP3.46
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 84909068
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9388934
4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 93242478
4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 2707110
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783324
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8653046
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
ethyl (3R)-1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560715

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 9377928) is 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc2N1.
What is the InChIKey of 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is KUKHFRSBPSQBDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-20-13-26(18-9-3-1-7-16(18)23-20)21(28)14-25-11-5-6-15(12-25)22-24-17-8-2-4-10-19(17)29-22/h1-4,7-10,15H,5-6,11-14H2,(H,23,27)/t15-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 406.51 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 9377928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).