1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate

C20H19N3O4S — CID 3269746

IUPAC1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4S/c24-20(27-13-19-21-15-6-2-3-7-18(15)28-19)14-8-9-16(17(12-14)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyCBQRBOUPLVEMIC-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.55
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate

1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 3269746) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID3269746
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4S/c24-20(27-13-19-21-15-6-2-3-7-18(15)28-19)14-8-9-16(17(12-14)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyCBQRBOUPLVEMIC-UHFFFAOYSA-N
XLogP4.55
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3339886
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9327415
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 54858330
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 43961755
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 4814604
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate (CID 3269746) is 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate is O=C(OCc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is CBQRBOUPLVEMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-20(27-13-19-21-15-6-2-3-7-18(15)28-19)14-8-9-16(17(12-14)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11,13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate?
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 397.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 3269746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).