2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide

C21H24N4O3S — CID 108799856

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
SMILESCCCc1nnc(NC(=O)C2CCCCC2CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C21H24N4O3S/c1-2-7-17-23-24-21(29-17)22-18(26)14-9-4-3-8-13(14)12-25-19(27)15-10-5-6-11-16(15)20(25)28/h5-6,10-11,13-14H,2-4,7-9,12H2,1H3,(H,22,24,26)
InChIKeyHFTAXBKLOKXRHF-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.53
Rot. Bonds6

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide

2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 108799856) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID108799856
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
SMILESCCCc1nnc(NC(=O)C2CCCCC2CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C21H24N4O3S/c1-2-7-17-23-24-21(29-17)22-18(26)14-9-4-3-8-13(14)12-25-19(27)15-10-5-6-11-16(15)20(25)28/h5-6,10-11,13-14H,2-4,7-9,12H2,1H3,(H,22,24,26)
InChIKeyHFTAXBKLOKXRHF-UHFFFAOYSA-N
XLogP3.53
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 108744279
N-(4,6-dimethylpyrimidin-2-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799768
methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108799846
N-(2,5-dimethylpyrazol-3-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799859
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 108799844
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide
CID 108786935
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 108799794
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 108799815
N-(3,4-dimethylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786922
N-[4-(dimethylamino)phenyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786884
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 108786872

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide (CID 108799856) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide is CCCc1nnc(NC(=O)C2CCCCC2CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is HFTAXBKLOKXRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-7-17-23-24-21(29-17)22-18(26)14-9-4-3-8-13(14)12-25-19(27)15-10-5-6-11-16(15)20(25)28/h5-6,10-11,13-14H,2-4,7-9,12H2,1H3,(H,22,24,26).
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide?
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 108799856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).