1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one

C25H33N5O3 — CID 126436917

About 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one

1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one (PubChem CID 126436917) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one
• PubChem CID: 126436917
• Molecular Formula: C25H33N5O3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.26
• IUPAC Name: 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one
• SMILES: O=C(CC[C@@H]1CCCN(C(=O)c2onc3c2CCCC3)C1)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C25H33N5O3/c31-23(29-16-14-28(15-17-29)22-9-3-4-12-26-22)11-10-19-6-5-13-30(18-19)25(32)24-20-7-1-2-8-21(20)27-33-24/h3-4,9,12,19H,1-2,5-8,10-11,13-18H2/t19-/m0/s1
• InChIKey: BJSDYGJHSCDUNN-IBGZPJMESA-N
• XLogP: 2.93
• TPSA: 82.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one?

The IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one (CID 126436917) is 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one.

What is the SMILES notation for 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one?

The canonical SMILES for 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one is O=C(CC[C@@H]1CCCN(C(=O)c2onc3c2CCCC3)C1)N1CCN(c2ccccn2)CC1.

What is the InChIKey of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one?

The InChIKey is BJSDYGJHSCDUNN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33N5O3/c31-23(29-16-14-28(15-17-29)22-9-3-4-12-26-22)11-10-19-6-5-13-30(18-19)25(32)24-20-7-1-2-8-21(20)27-33-24/h3-4,9,12,19H,1-2,5-8,10-11,13-18H2/t19-/m0/s1.

What are the key properties of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one?

1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one has a molecular weight of 451.57 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one is sourced from PubChem (CID 126436917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).