N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C22H21N3O4S — CID 34190790

IUPACN-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)c1nc2ccccc2s1
InChIInChI=1S/C22H21N3O4S/c1-3-24(22-23-17-7-4-5-8-18(17)30-22)19(26)14-9-10-15-16(13-14)21(28)25(20(15)27)11-6-12-29-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3
InChIKeyZDQPVYAODNGPRI-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.60
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 34190790) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID34190790
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)c1nc2ccccc2s1
InChIInChI=1S/C22H21N3O4S/c1-3-24(22-23-17-7-4-5-8-18(17)30-22)19(26)14-9-10-15-16(13-14)21(28)25(20(15)27)11-6-12-29-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3
InChIKeyZDQPVYAODNGPRI-UHFFFAOYSA-N
XLogP3.60
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 16559981
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 34191636
5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 39966505
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 16546945
2-(3-methoxypropyl)-N-methyl-1,3-dioxo-N-(1-phenylethyl)isoindole-5-carboxamide
CID 51188195
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-iodobenzamide
CID 34189654
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18193246
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 39730897
N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108571981
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108751645
2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 17496752
N-(1,3-benzothiazol-2-yl)-6-chloro-N-ethylpyridine-3-carboxamide
CID 16559857

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 34190790) is N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is CCN(C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is ZDQPVYAODNGPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-24(22-23-17-7-4-5-8-18(17)30-22)19(26)14-9-10-15-16(13-14)21(28)25(20(15)27)11-6-12-29-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 34190790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).