(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide

C21H26N4O5 — CID 128973997

IUPAC(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide
SMILESCOCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C21H26N4O5/c1-24-17-12-14(4-5-18(17)30-13-19(24)26)23-21(27)15-7-11-29-20(15)16-6-8-22-25(16)9-3-10-28-2/h4-6,8,12,15,20H,3,7,9-11,13H2,1-2H3,(H,23,27)/t15-,20-/m0/s1
InChIKeyURVLHAGFQUSFAN-YWZLYKJASA-N
MW414.46 g/mol
LogP1.99
Rot. Bonds7

About (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide

(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide (PubChem CID 128973997) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide
PubChem CID128973997
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide
SMILESCOCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C21H26N4O5/c1-24-17-12-14(4-5-18(17)30-13-19(24)26)23-21(27)15-7-11-29-20(15)16-6-8-22-25(16)9-3-10-28-2/h4-6,8,12,15,20H,3,7,9-11,13H2,1-2H3,(H,23,27)/t15-,20-/m0/s1
InChIKeyURVLHAGFQUSFAN-YWZLYKJASA-N
XLogP1.99
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide
CID 128966138
1-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 46970772
(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide
CID 125435903
6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 136585527
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)piperidine-1-carboxamide
CID 118763336
2-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
CID 143615273
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 118765117
2-(3-methoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)azetidine-1-carboxamide
CID 72855696
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide (CID 128973997) is (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide is COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide?
The InChIKey is URVLHAGFQUSFAN-YWZLYKJASA-N. The full InChI is InChI=1S/C21H26N4O5/c1-24-17-12-14(4-5-18(17)30-13-19(24)26)23-21(27)15-7-11-29-20(15)16-6-8-22-25(16)9-3-10-28-2/h4-6,8,12,15,20H,3,7,9-11,13H2,1-2H3,(H,23,27)/t15-,20-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide?
(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide is sourced from PubChem (CID 128973997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).