5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide

C12H14N4O3S — CID 106238932

IUPAC5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
SMILESNC(=O)CCCCNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c13-10(17)3-1-2-6-14-8-4-5-9-11(15-7-20-9)12(8)16(18)19/h4-5,7,14H,1-3,6H2,(H2,13,17)
InChIKeyKSEBFZYOTTUJBQ-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.27
Rot. Bonds7

About 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide

5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide (PubChem CID 106238932) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide.

Molecular Properties

Compound Name5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
PubChem CID106238932
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
SMILESNC(=O)CCCCNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c13-10(17)3-1-2-6-14-8-4-5-9-11(15-7-20-9)12(8)16(18)19/h4-5,7,14H,1-3,6H2,(H2,13,17)
InChIKeyKSEBFZYOTTUJBQ-UHFFFAOYSA-N
XLogP2.27
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
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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Related Compounds

6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61221168
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
5-(3-fluoro-2-nitroanilino)pentanamide
CID 106238518

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide?
The IUPAC name of 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide (CID 106238932) is 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide.
What is the SMILES notation for 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide?
The canonical SMILES for 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide is NC(=O)CCCCNc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide?
The InChIKey is KSEBFZYOTTUJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c13-10(17)3-1-2-6-14-8-4-5-9-11(15-7-20-9)12(8)16(18)19/h4-5,7,14H,1-3,6H2,(H2,13,17).
What are the key properties of 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide?
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide has a molecular weight of 294.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide is sourced from PubChem (CID 106238932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).