N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

C24H33N5O5S — CID 70845966

About N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 70845966) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 70845966
• Molecular Formula: C24H33N5O5S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• SMILES: COCCNC(=O)c1cc(C2CN(C)CCO2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
• InChI: InChI=1S/C24H33N5O5S/c1-28-9-11-34-21(14-28)16-4-5-19(18(12-16)22(30)25-7-10-32-2)26-23(31)20-15-35-24(27-20)29-8-6-17(13-29)33-3/h4-5,12,15,17,21H,6-11,13-14H2,1-3H3,(H,25,30)(H,26,31)/t17-,21?/m0/s1
• InChIKey: VPEFHIBBYHYCEB-PBVYKCSPSA-N
• XLogP: 2.00
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 70845966) is N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is COCCNC(=O)c1cc(C2CN(C)CCO2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1.

What is the InChIKey of N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is VPEFHIBBYHYCEB-PBVYKCSPSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-28-9-11-34-21(14-28)16-4-5-19(18(12-16)22(30)25-7-10-32-2)26-23(31)20-15-35-24(27-20)29-8-6-17(13-29)33-3/h4-5,12,15,17,21H,6-11,13-14H2,1-3H3,(H,25,30)(H,26,31)/t17-,21?/m0/s1.

What are the key properties of N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70845966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).