N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide

C26H37N5O3 — CID 142677368

About N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide

N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide (PubChem CID 142677368) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide
• PubChem CID: 142677368
• Molecular Formula: C26H37N5O3
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.29
• IUPAC Name: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide
• SMILES: CC(C)C[C@@H](CO)NC(=O)c1ccc(C(=O)N2CCN(c3ncccc3NC(C)C)CC2)cc1
• InChI: InChI=1S/C26H37N5O3/c1-18(2)16-22(17-32)29-25(33)20-7-9-21(10-8-20)26(34)31-14-12-30(13-15-31)24-23(28-19(3)4)6-5-11-27-24/h5-11,18-19,22,28,32H,12-17H2,1-4H3,(H,29,33)/t22-/m0/s1
• InChIKey: ZEYBFYYYAFRAMM-QFIPXVFZSA-N
• XLogP: 3.00
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

The IUPAC name of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide (CID 142677368) is N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

The canonical SMILES for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide is CC(C)C[C@@H](CO)NC(=O)c1ccc(C(=O)N2CCN(c3ncccc3NC(C)C)CC2)cc1.

What is the InChIKey of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

The InChIKey is ZEYBFYYYAFRAMM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-18(2)16-22(17-32)29-25(33)20-7-9-21(10-8-20)26(34)31-14-12-30(13-15-31)24-23(28-19(3)4)6-5-11-27-24/h5-11,18-19,22,28,32H,12-17H2,1-4H3,(H,29,33)/t22-/m0/s1.

What are the key properties of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide has a molecular weight of 467.61 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide is sourced from PubChem (CID 142677368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).