N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C20H23N5O4S — CID 56562396

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCCn1c(CCNC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)n[nH]c1=S
InChIInChI=1S/C20H23N5O4S/c1-2-24-16(22-23-20(24)30)7-8-21-17(26)12-5-6-14-15(10-12)19(28)25(18(14)27)11-13-4-3-9-29-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,21,26)(H,23,30)
InChIKeyBTWVKSLKBHJCLI-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.71
Rot. Bonds7

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 56562396) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID56562396
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCCn1c(CCNC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)n[nH]c1=S
InChIInChI=1S/C20H23N5O4S/c1-2-24-16(22-23-20(24)30)7-8-21-17(26)12-5-6-14-15(10-12)19(28)25(18(14)27)11-13-4-3-9-29-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,21,26)(H,23,30)
InChIKeyBTWVKSLKBHJCLI-UHFFFAOYSA-N
XLogP1.71
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-[2-(2-methylphenyl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55361052
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55723831
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-pyrrolidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 119534575
N-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46599885
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 56562482
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 119556111

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 56562396) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is CCn1c(CCNC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is BTWVKSLKBHJCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-2-24-16(22-23-20(24)30)7-8-21-17(26)12-5-6-14-15(10-12)19(28)25(18(14)27)11-13-4-3-9-29-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,21,26)(H,23,30).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 56562396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).