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

C20H20N4O3S — CID 47802373

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone
SMILESO=C(CNc1ccccc1[N+](=O)[O-])N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H20N4O3S/c25-19(13-21-15-5-1-3-7-17(15)24(26)27)23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)28-20/h1-8,14,21H,9-13H2
InChIKeyVFHAOYZIDFEIIT-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.02
Rot. Bonds5

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

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone (PubChem CID 47802373) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone
PubChem CID47802373
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone
SMILESO=C(CNc1ccccc1[N+](=O)[O-])N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H20N4O3S/c25-19(13-21-15-5-1-3-7-17(15)24(26)27)23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)28-20/h1-8,14,21H,9-13H2
InChIKeyVFHAOYZIDFEIIT-UHFFFAOYSA-N
XLogP4.02
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
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

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 3277806
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 51328959
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9233562
4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 112839749
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone (CID 47802373) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone is O=C(CNc1ccccc1[N+](=O)[O-])N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone?
The InChIKey is VFHAOYZIDFEIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-19(13-21-15-5-1-3-7-17(15)24(26)27)23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)28-20/h1-8,14,21H,9-13H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone has a molecular weight of 396.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone is sourced from PubChem (CID 47802373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).