N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide

C23H23N3O3S — CID 36666425

IUPACN-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(N(C(=O)CCN2C(=O)CCC2=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15(2)16-7-9-17(10-8-16)26(23-24-18-5-3-4-6-19(18)30-23)22(29)13-14-25-20(27)11-12-21(25)28/h3-10,15H,11-14H2,1-2H3
InChIKeyRDFLDPPVYYUNBP-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.62
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide

N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 36666425) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide
PubChem CID36666425
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(N(C(=O)CCN2C(=O)CCC2=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15(2)16-7-9-17(10-8-16)26(23-24-18-5-3-4-6-19(18)30-23)22(29)13-14-25-20(27)11-12-21(25)28/h3-10,15H,11-14H2,1-2H3
InChIKeyRDFLDPPVYYUNBP-UHFFFAOYSA-N
XLogP4.62
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.62
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)-3-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 16561075
N-(1,3-benzothiazol-2-yl)-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 2354057
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 18089616
N-(1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 2461820
N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 9108899
N-(1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 24603324
N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 55381075
N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 24505875
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 8696722
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 9208855
N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide
CID 112816133
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-3,3-diphenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide (CID 36666425) is N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(N(C(=O)CCN2C(=O)CCC2=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is RDFLDPPVYYUNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15(2)16-7-9-17(10-8-16)26(23-24-18-5-3-4-6-19(18)30-23)22(29)13-14-25-20(27)11-12-21(25)28/h3-10,15H,11-14H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 421.52 g/mol, XLogP of 4.62, 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)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 36666425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).