1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea

C22H28N4O2S — CID 95767364

About 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea

1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea (PubChem CID 95767364) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
• PubChem CID: 95767364
• Molecular Formula: C22H28N4O2S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.19
• IUPAC Name: 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
• SMILES: O=C(NC[C@@H](c1cccs1)N1CCCC1)Nc1cccc(CN2CCCC2=O)c1
• InChI: InChI=1S/C22H28N4O2S/c27-21-9-4-12-26(21)16-17-6-3-7-18(14-17)24-22(28)23-15-19(20-8-5-13-29-20)25-10-1-2-11-25/h3,5-8,13-14,19H,1-2,4,9-12,15-16H2,(H2,23,24,28)/t19-/m0/s1
• InChIKey: ZKJPNFHIQQSNHJ-IBGZPJMESA-N
• XLogP: 3.83
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?

The IUPAC name of 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea (CID 95767364) is 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea.

What is the SMILES notation for 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?

The canonical SMILES for 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea is O=C(NC[C@@H](c1cccs1)N1CCCC1)Nc1cccc(CN2CCCC2=O)c1.

What is the InChIKey of 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?

The InChIKey is ZKJPNFHIQQSNHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O2S/c27-21-9-4-12-26(21)16-17-6-3-7-18(14-17)24-22(28)23-15-19(20-8-5-13-29-20)25-10-1-2-11-25/h3,5-8,13-14,19H,1-2,4,9-12,15-16H2,(H2,23,24,28)/t19-/m0/s1.

What are the key properties of 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?

1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea has a molecular weight of 412.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 95767364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).