2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol

C30H45N5O7S — CID 171105411

About 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol

2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol (PubChem CID 171105411) has the molecular formula C30H45N5O7S and a molecular weight of 619.79 g/mol. Its IUPAC name is 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol.

Molecular Properties

• Compound Name: 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol
• PubChem CID: 171105411
• Molecular Formula: C30H45N5O7S
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.30
• IUPAC Name: 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol
• SMILES: CC1CCCN1C(=O)C(N)C1CCOCC1.CO.O=CNC(CN1CCOCC1)c1ccc(-c2scnc2C(=O)O)cc1
• InChI: InChI=1S/C17H19N3O4S.C12H22N2O2.CH4O/c21-10-18-14(9-20-5-7-24-8-6-20)12-1-3-13(4-2-12)16-15(17(22)23)19-11-25-16;1-9-3-2-6-14(9)12(15)11(13)10-4-7-16-8-5-10;1-2/h1-4,10-11,14H,5-9H2,(H,18,21)(H,22,23);9-11H,2-8,13H2,1H3;2H,1H3
• InChIKey: OUGFZHCECQCNKF-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 167.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol?

The IUPAC name of 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol (CID 171105411) is 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol.

What is the SMILES notation for 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol?

The canonical SMILES for 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol is CC1CCCN1C(=O)C(N)C1CCOCC1.CO.O=CNC(CN1CCOCC1)c1ccc(-c2scnc2C(=O)O)cc1.

What is the InChIKey of 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol?

The InChIKey is OUGFZHCECQCNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S.C12H22N2O2.CH4O/c21-10-18-14(9-20-5-7-24-8-6-20)12-1-3-13(4-2-12)16-15(17(22)23)19-11-25-16;1-9-3-2-6-14(9)12(15)11(13)10-4-7-16-8-5-10;1-2/h1-4,10-11,14H,5-9H2,(H,18,21)(H,22,23);9-11H,2-8,13H2,1H3;2H,1H3.

What are the key properties of 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol?

2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol has a molecular weight of 619.79 g/mol, XLogP of 1.99, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(2-methylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;5-[4-(1-formamido-2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid;methanol is sourced from PubChem (CID 171105411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).