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

C22H25N5O5S — CID 19184192

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C22H25N5O5S/c28-17(23-22-25-24-19(33-22)14-8-3-1-4-9-14)12-5-2-6-13-26-20(29)15-10-7-11-16(27(31)32)18(15)21(26)30/h7,10-11,14H,1-6,8-9,12-13H2,(H,23,25,28)
InChIKeyGXCVZMYELYONNY-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.29
Rot. Bonds9

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

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 19184192) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID19184192
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C22H25N5O5S/c28-17(23-22-25-24-19(33-22)14-8-3-1-4-9-14)12-5-2-6-13-26-20(29)15-10-7-11-16(27(31)32)18(15)21(26)30/h7,10-11,14H,1-6,8-9,12-13H2,(H,23,25,28)
InChIKeyGXCVZMYELYONNY-UHFFFAOYSA-N
XLogP4.29
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.29
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-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1180198
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide
CID 108744031
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
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-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
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-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (CID 19184192) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc(C2CCCCC2)s1.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is GXCVZMYELYONNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c28-17(23-22-25-24-19(33-22)14-8-3-1-4-9-14)12-5-2-6-13-26-20(29)15-10-7-11-16(27(31)32)18(15)21(26)30/h7,10-11,14H,1-6,8-9,12-13H2,(H,23,25,28).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 471.54 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 19184192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).