N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide

C22H21N5O4 — CID 67119785

IUPACN-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(=O)N(C(=O)c1nc3ccccc3[nH]1)C1(CCNCC1)O2
InChIInChI=1S/C22H21N5O4/c1-13(28)24-14-6-7-18-15(12-14)20(29)27(22(31-18)8-10-23-11-9-22)21(30)19-25-16-4-2-3-5-17(16)26-19/h2-7,12,23H,8-11H2,1H3,(H,24,28)(H,25,26)
InChIKeyOFUZDVCDZSZIQQ-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.28
Rot. Bonds2

About N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide

N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide (PubChem CID 67119785) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide
PubChem CID67119785
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(=O)N(C(=O)c1nc3ccccc3[nH]1)C1(CCNCC1)O2
InChIInChI=1S/C22H21N5O4/c1-13(28)24-14-6-7-18-15(12-14)20(29)27(22(31-18)8-10-23-11-9-22)21(30)19-25-16-4-2-3-5-17(16)26-19/h2-7,12,23H,8-11H2,1H3,(H,24,28)(H,25,26)
InChIKeyOFUZDVCDZSZIQQ-UHFFFAOYSA-N
XLogP2.28
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide?
The IUPAC name of N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide (CID 67119785) is N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide.
What is the SMILES notation for N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide?
The canonical SMILES for N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide is CC(=O)Nc1ccc2c(c1)C(=O)N(C(=O)c1nc3ccccc3[nH]1)C1(CCNCC1)O2.
What is the InChIKey of N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide?
The InChIKey is OFUZDVCDZSZIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13(28)24-14-6-7-18-15(12-14)20(29)27(22(31-18)8-10-23-11-9-22)21(30)19-25-16-4-2-3-5-17(16)26-19/h2-7,12,23H,8-11H2,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide?
N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide has a molecular weight of 419.44 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazole-2-carbonyl)-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl]acetamide is sourced from PubChem (CID 67119785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).