1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone

C20H19N3O3S — CID 9107870

IUPAC1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC[C@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O3S/c1-13(24)14-8-9-17(18(11-14)23(25)26)22-10-4-5-15(12-22)20-21-16-6-2-3-7-19(16)27-20/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m0/s1
InChIKeyYYWSKHTVUKVFQL-HNNXBMFYSA-N
MW381.46 g/mol
LogP4.79
Rot. Bonds4

About 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone

1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 9107870) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
PubChem CID9107870
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC[C@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O3S/c1-13(24)14-8-9-17(18(11-14)23(25)26)22-10-4-5-15(12-22)20-21-16-6-2-3-7-19(16)27-20/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m0/s1
InChIKeyYYWSKHTVUKVFQL-HNNXBMFYSA-N
XLogP4.79
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide
CID 9107897
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
N-(4-acetylphenyl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9389184
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9233562
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3339886
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 9489127
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 95622998
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone (CID 9107870) is 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCC[C@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is YYWSKHTVUKVFQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13(24)14-8-9-17(18(11-14)23(25)26)22-10-4-5-15(12-22)20-21-16-6-2-3-7-19(16)27-20/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 381.46 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9107870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).