1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea

C21H31N5O3S — CID 98768508

About 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea

1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea (PubChem CID 98768508) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea.

Molecular Properties

• Compound Name: 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea
• PubChem CID: 98768508
• Molecular Formula: C21H31N5O3S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.21
• IUPAC Name: 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea
• SMILES: C[C@@H]1CN(C(=O)Cn2cc(NC(=O)N[C@H](c3cccs3)C(C)(C)C)cn2)C[C@@H](C)O1
• InChI: InChI=1S/C21H31N5O3S/c1-14-10-25(11-15(2)29-14)18(27)13-26-12-16(9-22-26)23-20(28)24-19(21(3,4)5)17-7-6-8-30-17/h6-9,12,14-15,19H,10-11,13H2,1-5H3,(H2,23,24,28)/t14-,15-,19-/m1/s1
• InChIKey: DGBVPXUPRJDEHF-SPYBWZPUSA-N
• XLogP: 3.49
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea?

The IUPAC name of 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea (CID 98768508) is 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea.

What is the SMILES notation for 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea?

The canonical SMILES for 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea is C[C@@H]1CN(C(=O)Cn2cc(NC(=O)N[C@H](c3cccs3)C(C)(C)C)cn2)C[C@@H](C)O1.

What is the InChIKey of 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea?

The InChIKey is DGBVPXUPRJDEHF-SPYBWZPUSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-14-10-25(11-15(2)29-14)18(27)13-26-12-16(9-22-26)23-20(28)24-19(21(3,4)5)17-7-6-8-30-17/h6-9,12,14-15,19H,10-11,13H2,1-5H3,(H2,23,24,28)/t14-,15-,19-/m1/s1.

What are the key properties of 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea?

1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea has a molecular weight of 433.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 98768508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).