N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C20H25N5O4 — CID 75796184

IUPACN-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)NCCCNC(=O)c1cc(C)n(C)n1)O2
InChIInChI=1S/C20H25N5O4/c1-12-6-7-16-14(10-12)23-19(28)20(3,29-16)18(27)22-9-5-8-21-17(26)15-11-13(2)25(4)24-15/h6-7,10-11H,5,8-9H2,1-4H3,(H,21,26)(H,22,27)(H,23,28)
InChIKeyKAPUMKQWYBTASZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.06
Rot. Bonds6

About N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796184) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796184
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC NameN-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)NCCCNC(=O)c1cc(C)n(C)n1)O2
InChIInChI=1S/C20H25N5O4/c1-12-6-7-16-14(10-12)23-19(28)20(3,29-16)18(27)22-9-5-8-21-17(26)15-11-13(2)25(4)24-15/h6-7,10-11H,5,8-9H2,1-4H3,(H,21,26)(H,22,27)(H,23,28)
InChIKeyKAPUMKQWYBTASZ-UHFFFAOYSA-N
XLogP1.06
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796184) is N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCCCNC(=O)c1cc(C)n(C)n1)O2.
What is the InChIKey of N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is KAPUMKQWYBTASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12-6-7-16-14(10-12)23-19(28)20(3,29-16)18(27)22-9-5-8-21-17(26)15-11-13(2)25(4)24-15/h6-7,10-11H,5,8-9H2,1-4H3,(H,21,26)(H,22,27)(H,23,28).
What are the key properties of N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).