6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide

C20H17N5O5S2 — CID 108744031

IUPAC6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C20H17N5O5S2/c26-15(21-20-23-22-17(32-20)14-8-5-11-31-14)9-2-1-3-10-24-18(27)12-6-4-7-13(25(29)30)16(12)19(24)28/h4-8,11H,1-3,9-10H2,(H,21,23,26)
InChIKeyMVJHZUPNJHIMSS-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.97
Rot. Bonds9

About 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide

6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide (PubChem CID 108744031) has the molecular formula C20H17N5O5S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide
PubChem CID108744031
Molecular FormulaC20H17N5O5S2
Molecular Weight471.52 g/mol
Exact Mass471.07
IUPAC Name6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C20H17N5O5S2/c26-15(21-20-23-22-17(32-20)14-8-5-11-31-14)9-2-1-3-10-24-18(27)12-6-4-7-13(25(29)30)16(12)19(24)28/h4-8,11H,1-3,9-10H2,(H,21,23,26)
InChIKeyMVJHZUPNJHIMSS-UHFFFAOYSA-N
XLogP3.97
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19184192
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)octadecanamide
CID 108744035
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2666576
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 108737435

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide?
The IUPAC name of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide (CID 108744031) is 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide.
What is the SMILES notation for 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide?
The canonical SMILES for 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc(-c2cccs2)s1.
What is the InChIKey of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide?
The InChIKey is MVJHZUPNJHIMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S2/c26-15(21-20-23-22-17(32-20)14-8-5-11-31-14)9-2-1-3-10-24-18(27)12-6-4-7-13(25(29)30)16(12)19(24)28/h4-8,11H,1-3,9-10H2,(H,21,23,26).
What are the key properties of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide?
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide has a molecular weight of 471.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide is sourced from PubChem (CID 108744031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).