1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

C21H30N4O3S — CID 134029959

About 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 134029959) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
• PubChem CID: 134029959
• Molecular Formula: C21H30N4O3S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.20
• IUPAC Name: 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
• SMILES: O=C(Cc1csc(N2CCCC2=O)n1)N1CCC(C(=O)N2CCCCCC2)CC1
• InChI: InChI=1S/C21H30N4O3S/c26-18-6-5-11-25(18)21-22-17(15-29-21)14-19(27)23-12-7-16(8-13-23)20(28)24-9-3-1-2-4-10-24/h15-16H,1-14H2
• InChIKey: TYIRAVGGJSUSHT-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 134029959) is 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is O=C(Cc1csc(N2CCCC2=O)n1)N1CCC(C(=O)N2CCCCCC2)CC1.

What is the InChIKey of 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?

The InChIKey is TYIRAVGGJSUSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c26-18-6-5-11-25(18)21-22-17(15-29-21)14-19(27)23-12-7-16(8-13-23)20(28)24-9-3-1-2-4-10-24/h15-16H,1-14H2.

What are the key properties of 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?

1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 418.56 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134029959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).