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

C16H15N5O5S — CID 19184188

IUPAC6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nncs1
InChIInChI=1S/C16H15N5O5S/c22-12(18-16-19-17-9-27-16)7-2-1-3-8-20-14(23)10-5-4-6-11(21(25)26)13(10)15(20)24/h4-6,9H,1-3,7-8H2,(H,18,19,22)
InChIKeyMMFRVPQVAIXGSH-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.24
Rot. Bonds8

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

6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide (PubChem CID 19184188) has the molecular formula C16H15N5O5S and a molecular weight of 389.39 g/mol. Its IUPAC name is 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
PubChem CID19184188
Molecular FormulaC16H15N5O5S
Molecular Weight389.39 g/mol
Exact Mass389.08
IUPAC Name6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nncs1
InChIInChI=1S/C16H15N5O5S/c22-12(18-16-19-17-9-27-16)7-2-1-3-8-20-14(23)10-5-4-6-11(21(25)26)13(10)15(20)24/h4-6,9H,1-3,7-8H2,(H,18,19,22)
InChIKeyMMFRVPQVAIXGSH-UHFFFAOYSA-N
XLogP2.24
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide
CID 108744031
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-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate
CID 108731975
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide?
The IUPAC name of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide (CID 19184188) is 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide.
What is the SMILES notation for 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide?
The canonical SMILES for 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nncs1.
What is the InChIKey of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide?
The InChIKey is MMFRVPQVAIXGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5S/c22-12(18-16-19-17-9-27-16)7-2-1-3-8-20-14(23)10-5-4-6-11(21(25)26)13(10)15(20)24/h4-6,9H,1-3,7-8H2,(H,18,19,22).
What are the key properties of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide?
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide has a molecular weight of 389.39 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide is sourced from PubChem (CID 19184188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).