(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide

C18H18N4O5 — CID 92712359

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCO2)n1c(C)nc2onc(C)c2c1=O
InChIInChI=1S/C18H18N4O5/c1-4-12(16(23)20-11-5-6-13-14(7-11)26-8-25-13)22-10(3)19-17-15(18(22)24)9(2)21-27-17/h5-7,12H,4,8H2,1-3H3,(H,20,23)
InChIKeyPKRQLJZEQJLZIS-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.32
Rot. Bonds4

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide (PubChem CID 92712359) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide
PubChem CID92712359
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCO2)n1c(C)nc2onc(C)c2c1=O
InChIInChI=1S/C18H18N4O5/c1-4-12(16(23)20-11-5-6-13-14(7-11)26-8-25-13)22-10(3)19-17-15(18(22)24)9(2)21-27-17/h5-7,12H,4,8H2,1-3H3,(H,20,23)
InChIKeyPKRQLJZEQJLZIS-UHFFFAOYSA-N
XLogP2.32
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 92751506
N-(1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 53086674
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 28622913
N-(1,3-benzodioxol-5-yl)-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42475011
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 4078365
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
N-(1,3-benzodioxol-5-yl)-5-ethylthiophene-2-carboxamide
CID 47114542
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
1-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050216
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide (CID 92712359) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide is CCC(C(=O)Nc1ccc2c(c1)OCO2)n1c(C)nc2onc(C)c2c1=O.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide?
The InChIKey is PKRQLJZEQJLZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-4-12(16(23)20-11-5-6-13-14(7-11)26-8-25-13)22-10(3)19-17-15(18(22)24)9(2)21-27-17/h5-7,12H,4,8H2,1-3H3,(H,20,23).
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide has a molecular weight of 370.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide is sourced from PubChem (CID 92712359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).