3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C23H29N5O4 — CID 155497432

About 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 155497432) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 155497432
• Molecular Formula: C23H29N5O4
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.22
• IUPAC Name: 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: Cn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)Cn2c(=O)oc3ccccc32)cn1
• InChI: InChI=1S/C23H29N5O4/c1-25-14-17(13-24-25)22-20(15-26-9-5-2-6-10-26)31-12-11-27(22)21(29)16-28-18-7-3-4-8-19(18)32-23(28)30/h3-4,7-8,13-14,20,22H,2,5-6,9-12,15-16H2,1H3/t20-,22-/m0/s1
• InChIKey: NMDPZZCILYHZNS-UNMCSNQZSA-N
• XLogP: 1.78
• TPSA: 85.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 155497432) is 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is Cn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)Cn2c(=O)oc3ccccc32)cn1.

What is the InChIKey of 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is NMDPZZCILYHZNS-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-25-14-17(13-24-25)22-20(15-26-9-5-2-6-10-26)31-12-11-27(22)21(29)16-28-18-7-3-4-8-19(18)32-23(28)30/h3-4,7-8,13-14,20,22H,2,5-6,9-12,15-16H2,1H3/t20-,22-/m0/s1.

What are the key properties of 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 439.52 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 155497432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).