N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C24H27N3O4S — CID 4970576

About N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 4970576) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• PubChem CID: 4970576
• Molecular Formula: C24H27N3O4S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.17
• IUPAC Name: N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• SMILES: COc1ccc(CNC(=O)C(C)NC(=O)C2N3C(=O)c4ccccc4C3SC2(C)C)cc1
• InChI: InChI=1S/C24H27N3O4S/c1-14(20(28)25-13-15-9-11-16(31-4)12-10-15)26-21(29)19-24(2,3)32-23-18-8-6-5-7-17(18)22(30)27(19)23/h5-12,14,19,23H,13H2,1-4H3,(H,25,28)(H,26,29)
• InChIKey: WORMHUZXXZBEBO-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

The IUPAC name of N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 4970576) is N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

What is the SMILES notation for N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

The canonical SMILES for N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is COc1ccc(CNC(=O)C(C)NC(=O)C2N3C(=O)c4ccccc4C3SC2(C)C)cc1.

What is the InChIKey of N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

The InChIKey is WORMHUZXXZBEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-14(20(28)25-13-15-9-11-16(31-4)12-10-15)26-21(29)19-24(2,3)32-23-18-8-6-5-7-17(18)22(30)27(19)23/h5-12,14,19,23H,13H2,1-4H3,(H,25,28)(H,26,29).

What are the key properties of N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 4970576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).