1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one

C16H20N4O3S — CID 78809585

IUPAC1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCNc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H20N4O3S/c21-15-5-2-1-3-9-19(15)10-4-8-17-16-18-13-7-6-12(20(22)23)11-14(13)24-16/h6-7,11H,1-5,8-10H2,(H,17,18)
InChIKeyAIVJRLKEPAQWFY-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.41
Rot. Bonds6

About 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one

1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one (PubChem CID 78809585) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
PubChem CID78809585
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCNc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H20N4O3S/c21-15-5-2-1-3-9-19(15)10-4-8-17-16-18-13-7-6-12(20(22)23)11-14(13)24-16/h6-7,11H,1-5,8-10H2,(H,17,18)
InChIKeyAIVJRLKEPAQWFY-UHFFFAOYSA-N
XLogP3.41
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one?
The IUPAC name of 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one (CID 78809585) is 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one is O=C1CCCCCN1CCCNc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one?
The InChIKey is AIVJRLKEPAQWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c21-15-5-2-1-3-9-19(15)10-4-8-17-16-18-13-7-6-12(20(22)23)11-14(13)24-16/h6-7,11H,1-5,8-10H2,(H,17,18).
What are the key properties of 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one?
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one has a molecular weight of 348.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one is sourced from PubChem (CID 78809585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).