(2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

C16H26N4O2S — CID 56751510

IUPAC(2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cc1nc(C)sc1C
InChIInChI=1S/C16H26N4O2S/c1-5-19(6-2)16(22)14-7-12(17)9-20(14)15(21)8-13-10(3)23-11(4)18-13/h12,14H,5-9,17H2,1-4H3/t12-,14+/m1/s1
InChIKeyUFIYERPZRYSWCP-OCCSQVGLSA-N
MW338.48 g/mol
LogP1.10
Rot. Bonds5

About (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide (PubChem CID 56751510) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
PubChem CID56751510
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name(2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cc1nc(C)sc1C
InChIInChI=1S/C16H26N4O2S/c1-5-19(6-2)16(22)14-7-12(17)9-20(14)15(21)8-13-10(3)23-11(4)18-13/h12,14H,5-9,17H2,1-4H3/t12-,14+/m1/s1
InChIKeyUFIYERPZRYSWCP-OCCSQVGLSA-N
XLogP1.10
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide (CID 56751510) is (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cc1nc(C)sc1C.
What is the InChIKey of (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide?
The InChIKey is UFIYERPZRYSWCP-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-5-19(6-2)16(22)14-7-12(17)9-20(14)15(21)8-13-10(3)23-11(4)18-13/h12,14H,5-9,17H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56751510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).