1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

C23H29N5O3S — CID 122659518

About 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 122659518) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
• PubChem CID: 122659518
• Molecular Formula: C23H29N5O3S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.20
• IUPAC Name: 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
• SMILES: O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(NC4CCOCC4)c3)C2)CC1
• InChI: InChI=1S/C23H29N5O3S/c29-21-15-20(26-7-9-27(10-8-26)23(30)22-24-6-13-32-22)16-28(21)19-3-1-2-18(14-19)25-17-4-11-31-12-5-17/h1-3,6,13-14,17,20,25H,4-5,7-12,15-16H2
• InChIKey: WYGCOAOMRLBGKQ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?

The IUPAC name of 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (CID 122659518) is 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(NC4CCOCC4)c3)C2)CC1.

What is the InChIKey of 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?

The InChIKey is WYGCOAOMRLBGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c29-21-15-20(26-7-9-27(10-8-26)23(30)22-24-6-13-32-22)16-28(21)19-3-1-2-18(14-19)25-17-4-11-31-12-5-17/h1-3,6,13-14,17,20,25H,4-5,7-12,15-16H2.

What are the key properties of 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?

1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 455.58 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(oxan-4-ylamino)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 122659518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).