N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide

C29H29N9O3 — CID 164624559

About N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide

N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 164624559) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
• PubChem CID: 164624559
• Molecular Formula: C29H29N9O3
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.24
• IUPAC Name: N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
• SMILES: CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccc(C)cc5)c5nnn(C)n5)CC4)c3)nc2c1
• InChI: InChI=1S/C29H29N9O3/c1-18-4-6-20(7-5-18)26(27-33-35-36(3)34-27)37-12-14-38(15-13-37)29(40)24-16-21(10-11-30-24)28-32-23-17-22(31-19(2)39)8-9-25(23)41-28/h4-11,16-17,26H,12-15H2,1-3H3,(H,31,39)
• InChIKey: RYRIATYCICZTAB-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 135.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (CID 164624559) is N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.

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

The canonical SMILES for N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccc(C)cc5)c5nnn(C)n5)CC4)c3)nc2c1.

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

The InChIKey is RYRIATYCICZTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-18-4-6-20(7-5-18)26(27-33-35-36(3)34-27)37-12-14-38(15-13-37)29(40)24-16-21(10-11-30-24)28-32-23-17-22(31-19(2)39)8-9-25(23)41-28/h4-11,16-17,26H,12-15H2,1-3H3,(H,31,39).

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

N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 551.61 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[(4-methylphenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 164624559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).