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

C28H26N10O5 — CID 164622656

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

N-[2-[2-[4-[(2-methyltetrazol-5-yl)-(4-nitrophenyl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 164622656) has the molecular formula C28H26N10O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is N-[2-[2-[4-[(2-methyltetrazol-5-yl)-(4-nitrophenyl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[(2-methyltetrazol-5-yl)-(4-nitrophenyl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
• PubChem CID: 164622656
• Molecular Formula: C28H26N10O5
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.21
• IUPAC Name: N-[2-[2-[4-[(2-methyltetrazol-5-yl)-(4-nitrophenyl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
• SMILES: CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccc([N+](=O)[O-])cc5)c5nnn(C)n5)CC4)c3)nc2c1
• InChI: InChI=1S/C28H26N10O5/c1-17(39)30-20-5-8-24-22(16-20)31-27(43-24)19-9-10-29-23(15-19)28(40)37-13-11-36(12-14-37)25(26-32-34-35(2)33-26)18-3-6-21(7-4-18)38(41)42/h3-10,15-16,25H,11-14H2,1-2H3,(H,30,39)
• InChIKey: USGISCJIWBJQNV-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 178.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[4-[(2-methyltetrazol-5-yl)-(4-nitrophenyl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (CID 164622656) is N-[2-[2-[4-[(2-methyltetrazol-5-yl)-(4-nitrophenyl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.

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

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

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

The InChIKey is USGISCJIWBJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N10O5/c1-17(39)30-20-5-8-24-22(16-20)31-27(43-24)19-9-10-29-23(15-19)28(40)37-13-11-36(12-14-37)25(26-32-34-35(2)33-26)18-3-6-21(7-4-18)38(41)42/h3-10,15-16,25H,11-14H2,1-2H3,(H,30,39).

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

N-[2-[2-[4-[(2-methyltetrazol-5-yl)-(4-nitrophenyl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 582.58 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[(2-methyltetrazol-5-yl)-(4-nitrophenyl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 164622656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).