N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

C22H21N3O3S — CID 34191636

IUPACN-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCCN(C(=O)CCCN1C(=O)c2ccc(C)cc2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C22H21N3O3S/c1-3-24(22-23-17-7-4-5-8-18(17)29-22)19(26)9-6-12-25-20(27)15-11-10-14(2)13-16(15)21(25)28/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3
InChIKeyWUVCKPYTIDVDCT-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.03
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 34191636) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID34191636
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCCN(C(=O)CCCN1C(=O)c2ccc(C)cc2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C22H21N3O3S/c1-3-24(22-23-17-7-4-5-8-18(17)29-22)19(26)9-6-12-25-20(27)15-11-10-14(2)13-16(15)21(25)28/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3
InChIKeyWUVCKPYTIDVDCT-UHFFFAOYSA-N
XLogP4.03
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 34190790
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 41440469
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
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-3-(4-oxoquinazolin-3-yl)propanamide
CID 16573180
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 28580758
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460060
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460364
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 18141671
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 16563517

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (CID 34191636) is N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is CCN(C(=O)CCCN1C(=O)c2ccc(C)cc2C1=O)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is WUVCKPYTIDVDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-24(22-23-17-7-4-5-8-18(17)29-22)19(26)9-6-12-25-20(27)15-11-10-14(2)13-16(15)21(25)28/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 407.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 34191636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).