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

C20H19N3O3S — CID 3277806

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19N3O3S/c24-19(13-14-5-7-16(8-6-14)23(25)26)22-11-9-15(10-12-22)20-21-17-3-1-2-4-18(17)27-20/h1-8,15H,9-13H2
InChIKeyGZWUZZRNAFGQTG-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.15
Rot. Bonds4

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

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 3277806) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID3277806
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19N3O3S/c24-19(13-14-5-7-16(8-6-14)23(25)26)22-11-9-15(10-12-22)20-21-17-3-1-2-4-18(17)27-20/h1-8,15H,9-13H2
InChIKeyGZWUZZRNAFGQTG-UHFFFAOYSA-N
XLogP4.15
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-nitroanilino)ethanone
CID 47802373
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 26071920
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-(3-methylphenyl)propan-1-one
CID 51276753
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone (CID 3277806) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is GZWUZZRNAFGQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-19(13-14-5-7-16(8-6-14)23(25)26)22-11-9-15(10-12-22)20-21-17-3-1-2-4-18(17)27-20/h1-8,15H,9-13H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 381.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3277806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).