N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide

C25H37N5O5S — CID 70956699

About N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide

N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 70956699) has the molecular formula C25H37N5O5S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 70956699
• Molecular Formula: C25H37N5O5S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.25
• IUPAC Name: N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide
• SMILES: COCCNC(=O)c1cc(CN2CCC[C@@H]2COC)ccc1NC(=O)c1csc(N(C)CCOC)n1
• InChI: InChI=1S/C25H37N5O5S/c1-29(11-13-34-3)25-28-22(17-36-25)24(32)27-21-8-7-18(14-20(21)23(31)26-9-12-33-2)15-30-10-5-6-19(30)16-35-4/h7-8,14,17,19H,5-6,9-13,15-16H2,1-4H3,(H,26,31)(H,27,32)/t19-/m1/s1
• InChIKey: JVZZWFLHQOHHDN-LJQANCHMSA-N
• XLogP: 2.46
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	2.46
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-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide (CID 70956699) is N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide is COCCNC(=O)c1cc(CN2CCC[C@@H]2COC)ccc1NC(=O)c1csc(N(C)CCOC)n1.

What is the InChIKey of N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide?

The InChIKey is JVZZWFLHQOHHDN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H37N5O5S/c1-29(11-13-34-3)25-28-22(17-36-25)24(32)27-21-8-7-18(14-20(21)23(31)26-9-12-33-2)15-30-10-5-6-19(30)16-35-4/h7-8,14,17,19H,5-6,9-13,15-16H2,1-4H3,(H,26,31)(H,27,32)/t19-/m1/s1.

What are the key properties of N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide?

N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 2.46, 14 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-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70956699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).