2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

C17H28N4O3S — CID 166619081

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCOCCN(Cc1nccs1)C(=O)C[C@@H]1CC[C@H](CNC(C)=O)N1C
InChIInChI=1S/C17H28N4O3S/c1-13(22)19-11-15-5-4-14(20(15)2)10-17(23)21(7-8-24-3)12-16-18-6-9-25-16/h6,9,14-15H,4-5,7-8,10-12H2,1-3H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyZSXLZBWMVZUAST-LSDHHAIUSA-N
MW368.50 g/mol
LogP1.11
Rot. Bonds9

About 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide (PubChem CID 166619081) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
PubChem CID166619081
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCOCCN(Cc1nccs1)C(=O)C[C@@H]1CC[C@H](CNC(C)=O)N1C
InChIInChI=1S/C17H28N4O3S/c1-13(22)19-11-15-5-4-14(20(15)2)10-17(23)21(7-8-24-3)12-16-18-6-9-25-16/h6,9,14-15H,4-5,7-8,10-12H2,1-3H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyZSXLZBWMVZUAST-LSDHHAIUSA-N
XLogP1.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide (CID 166619081) is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide is COCCN(Cc1nccs1)C(=O)C[C@@H]1CC[C@H](CNC(C)=O)N1C.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide?
The InChIKey is ZSXLZBWMVZUAST-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-13(22)19-11-15-5-4-14(20(15)2)10-17(23)21(7-8-24-3)12-16-18-6-9-25-16/h6,9,14-15H,4-5,7-8,10-12H2,1-3H3,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide has a molecular weight of 368.50 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 166619081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).