4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

C17H22N4O3S — CID 3099853

IUPAC4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H22N4O3S/c1-2-3-4-5-6-7-8-15-19-20-17(25-15)18-16(22)13-9-11-14(12-10-13)21(23)24/h9-12H,2-8H2,1H3,(H,18,20,22)
InChIKeyQMNAQCVZDBNMLN-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.60
Rot. Bonds10

About 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 3099853) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID3099853
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H22N4O3S/c1-2-3-4-5-6-7-8-15-19-20-17(25-15)18-16(22)13-9-11-14(12-10-13)21(23)24/h9-12H,2-8H2,1H3,(H,18,20,22)
InChIKeyQMNAQCVZDBNMLN-UHFFFAOYSA-N
XLogP4.60
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.60
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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Related Compounds

4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30847514
4-(methanesulfonamido)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46550915
4-(difluoromethylsulfonyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839573
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551104
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 17311359
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 3099816
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (CID 3099853) is 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is CCCCCCCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is QMNAQCVZDBNMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-2-3-4-5-6-7-8-15-19-20-17(25-15)18-16(22)13-9-11-14(12-10-13)21(23)24/h9-12H,2-8H2,1H3,(H,18,20,22).
What are the key properties of 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 362.46 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 3099853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).