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

C30H29N7O3 — CID 135302458

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

N-[2-[3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 135302458) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[2-[3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazol-5-yl]acetamide
• PubChem CID: 135302458
• Molecular Formula: C30H29N7O3
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[2-[3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazol-5-yl]acetamide
• SMILES: CC(=O)Nc1ccc2oc(-c3cccc(C(=O)N4CCN(C(c5ccccc5)c5n[nH]c(C)n5)CC4)c3)nc2c1
• InChI: InChI=1S/C30H29N7O3/c1-19-31-28(35-34-19)27(21-7-4-3-5-8-21)36-13-15-37(16-14-36)30(39)23-10-6-9-22(17-23)29-33-25-18-24(32-20(2)38)11-12-26(25)40-29/h3-12,17-18,27H,13-16H2,1-2H3,(H,32,38)(H,31,34,35)
• InChIKey: PAXBMADIRZSFNL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 120.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazol-5-yl]acetamide (CID 135302458) is N-[2-[3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazol-5-yl]acetamide.

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

The canonical SMILES for N-[2-[3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazol-5-yl]acetamide is CC(=O)Nc1ccc2oc(-c3cccc(C(=O)N4CCN(C(c5ccccc5)c5n[nH]c(C)n5)CC4)c3)nc2c1.

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

The InChIKey is PAXBMADIRZSFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-19-31-28(35-34-19)27(21-7-4-3-5-8-21)36-13-15-37(16-14-36)30(39)23-10-6-9-22(17-23)29-33-25-18-24(32-20(2)38)11-12-26(25)40-29/h3-12,17-18,27H,13-16H2,1-2H3,(H,32,38)(H,31,34,35).

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

N-[2-[3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 535.61 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 135302458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).