N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide

C29H28N8O3 — CID 153308979

About N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide

N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 153308979) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
• PubChem CID: 153308979
• Molecular Formula: C29H28N8O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
• SMILES: CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([C@@H](c5ccccc5)c5n[nH]c(C)n5)CC4)c3)nc2c1
• InChI: InChI=1S/C29H28N8O3/c1-18-31-27(35-34-18)26(20-6-4-3-5-7-20)36-12-14-37(15-13-36)29(39)24-16-21(10-11-30-24)28-33-23-17-22(32-19(2)38)8-9-25(23)40-28/h3-11,16-17,26H,12-15H2,1-2H3,(H,32,38)(H,31,34,35)/t26-/m0/s1
• InChIKey: BGTLNRBTEBKKCG-SANMLTNESA-N
• XLogP: 3.82
• TPSA: 133.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?

The IUPAC name of N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (CID 153308979) is N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.

What is the SMILES notation for N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?

The canonical SMILES for N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([C@@H](c5ccccc5)c5n[nH]c(C)n5)CC4)c3)nc2c1.

What is the InChIKey of N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?

The InChIKey is BGTLNRBTEBKKCG-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N8O3/c1-18-31-27(35-34-18)26(20-6-4-3-5-7-20)36-12-14-37(15-13-36)29(39)24-16-21(10-11-30-24)28-33-23-17-22(32-19(2)38)8-9-25(23)40-28/h3-11,16-17,26H,12-15H2,1-2H3,(H,32,38)(H,31,34,35)/t26-/m0/s1.

What are the key properties of N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?

N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 536.60 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 153308979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).