2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide

C16H20N4O2S — CID 97071122

IUPAC2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide
SMILESCc1ccc(C)n1-c1nc(CC(=O)N[C@@H]2CCCNC2=O)cs1
InChIInChI=1S/C16H20N4O2S/c1-10-5-6-11(2)20(10)16-18-12(9-23-16)8-14(21)19-13-4-3-7-17-15(13)22/h5-6,9,13H,3-4,7-8H2,1-2H3,(H,17,22)(H,19,21)/t13-/m1/s1
InChIKeyVGGYBSPJTDUEFQ-CYBMUJFWSA-N
MW332.43 g/mol
LogP1.49
Rot. Bonds4

About 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide

2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide (PubChem CID 97071122) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide
PubChem CID97071122
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide
SMILESCc1ccc(C)n1-c1nc(CC(=O)N[C@@H]2CCCNC2=O)cs1
InChIInChI=1S/C16H20N4O2S/c1-10-5-6-11(2)20(10)16-18-12(9-23-16)8-14(21)19-13-4-3-7-17-15(13)22/h5-6,9,13H,3-4,7-8H2,1-2H3,(H,17,22)(H,19,21)/t13-/m1/s1
InChIKeyVGGYBSPJTDUEFQ-CYBMUJFWSA-N
XLogP1.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide?
The IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide (CID 97071122) is 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide?
The canonical SMILES for 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide is Cc1ccc(C)n1-c1nc(CC(=O)N[C@@H]2CCCNC2=O)cs1.
What is the InChIKey of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide?
The InChIKey is VGGYBSPJTDUEFQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-5-6-11(2)20(10)16-18-12(9-23-16)8-14(21)19-13-4-3-7-17-15(13)22/h5-6,9,13H,3-4,7-8H2,1-2H3,(H,17,22)(H,19,21)/t13-/m1/s1.
What are the key properties of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide?
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide is sourced from PubChem (CID 97071122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).