1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide

C20H21N5O4 — CID 87105348

IUPAC1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide
SMILESCC1(C)COCN1C(=O)n1nnc2cc(C(=O)NOCc3ccccc3)ccc21
InChIInChI=1S/C20H21N5O4/c1-20(2)12-28-13-24(20)19(27)25-17-9-8-15(10-16(17)21-23-25)18(26)22-29-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyVUGVQXABNRCART-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.33
Rot. Bonds4

About 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide

1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide (PubChem CID 87105348) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide
PubChem CID87105348
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide
SMILESCC1(C)COCN1C(=O)n1nnc2cc(C(=O)NOCc3ccccc3)ccc21
InChIInChI=1S/C20H21N5O4/c1-20(2)12-28-13-24(20)19(27)25-17-9-8-15(10-16(17)21-23-25)18(26)22-29-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyVUGVQXABNRCART-UHFFFAOYSA-N
XLogP2.33
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide?
The IUPAC name of 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide (CID 87105348) is 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide.
What is the SMILES notation for 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide?
The canonical SMILES for 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide is CC1(C)COCN1C(=O)n1nnc2cc(C(=O)NOCc3ccccc3)ccc21.
What is the InChIKey of 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide?
The InChIKey is VUGVQXABNRCART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-20(2)12-28-13-24(20)19(27)25-17-9-8-15(10-16(17)21-23-25)18(26)22-29-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3,(H,22,26).
What are the key properties of 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide?
1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-N-phenylmethoxybenzotriazole-5-carboxamide is sourced from PubChem (CID 87105348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).