N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C21H26N3O3PS — CID 155194042

About N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 155194042) has the molecular formula C21H26N3O3PS and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 155194042
• Molecular Formula: C21H26N3O3PS
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.14
• IUPAC Name: N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(C)c(-c2cc3c(c(P(C)(C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
• InChI: InChI=1S/C21H26N3O3PS/c1-11-19(29-21(22-11)23-13(3)25)15-8-16-10-24(12(2)14-6-7-14)20(26)18(16)17(9-15)28(4,5)27/h8-9,12,14H,6-7,10H2,1-5H3,(H,22,23,25)/t12-/m0/s1
• InChIKey: HSNSRFQKJZTDGA-LBPRGKRZSA-N
• XLogP: 4.08
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 155194042) is N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c(P(C)(C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.

What is the InChIKey of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is HSNSRFQKJZTDGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26N3O3PS/c1-11-19(29-21(22-11)23-13(3)25)15-8-16-10-24(12(2)14-6-7-14)20(26)18(16)17(9-15)28(4,5)27/h8-9,12,14H,6-7,10H2,1-5H3,(H,22,23,25)/t12-/m0/s1.

What are the key properties of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 431.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155194042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).