N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide

C14H15N3O3S — CID 739510

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCCC1
InChIInChI=1S/C14H15N3O3S/c18-13(9-4-2-1-3-5-9)16-14-15-11-7-6-10(17(19)20)8-12(11)21-14/h6-9H,1-5H2,(H,15,16,18)
InChIKeyVMAKFFKOZSLHDW-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.72
Rot. Bonds3

About N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide

N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide (PubChem CID 739510) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
PubChem CID739510
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCCC1
InChIInChI=1S/C14H15N3O3S/c18-13(9-4-2-1-3-5-9)16-14-15-11-7-6-10(17(19)20)8-12(11)21-14/h6-9H,1-5H2,(H,15,16,18)
InChIKeyVMAKFFKOZSLHDW-UHFFFAOYSA-N
XLogP3.72
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide (CID 739510) is N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCCC1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide?
The InChIKey is VMAKFFKOZSLHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-13(9-4-2-1-3-5-9)16-14-15-11-7-6-10(17(19)20)8-12(11)21-14/h6-9H,1-5H2,(H,15,16,18).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide?
N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide has a molecular weight of 305.36 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 739510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).