2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide

C22H19N3O3S — CID 108760210

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide
SMILESCc1nc(CNC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C22H19N3O3S/c1-14-24-16(13-29-14)12-23-20(26)19(11-15-7-3-2-4-8-15)25-21(27)17-9-5-6-10-18(17)22(25)28/h2-10,13,19H,11-12H2,1H3,(H,23,26)
InChIKeyGBFGEQSQZAEVQS-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.98
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide

2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide (PubChem CID 108760210) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide
PubChem CID108760210
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide
SMILESCc1nc(CNC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C22H19N3O3S/c1-14-24-16(13-29-14)12-23-20(26)19(11-15-7-3-2-4-8-15)25-21(27)17-9-5-6-10-18(17)22(25)28/h2-10,13,19H,11-12H2,1H3,(H,23,26)
InChIKeyGBFGEQSQZAEVQS-UHFFFAOYSA-N
XLogP2.98
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide (CID 108760210) is 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide is Cc1nc(CNC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cs1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide?
The InChIKey is GBFGEQSQZAEVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-24-16(13-29-14)12-23-20(26)19(11-15-7-3-2-4-8-15)25-21(27)17-9-5-6-10-18(17)22(25)28/h2-10,13,19H,11-12H2,1H3,(H,23,26).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide?
2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide has a molecular weight of 405.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 108760210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).