4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide

C18H21N3O3S — CID 53173900

IUPAC4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide
SMILESCCCCN1C(=O)C(C)(C(=O)NCc2cccs2)Oc2cccnc21
InChIInChI=1S/C18H21N3O3S/c1-3-4-10-21-15-14(8-5-9-19-15)24-18(2,17(21)23)16(22)20-12-13-7-6-11-25-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,22)
InChIKeyOAYYFCFIHASHBK-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.74
Rot. Bonds6

About 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide

4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide (PubChem CID 53173900) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide
PubChem CID53173900
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide
SMILESCCCCN1C(=O)C(C)(C(=O)NCc2cccs2)Oc2cccnc21
InChIInChI=1S/C18H21N3O3S/c1-3-4-10-21-15-14(8-5-9-19-15)24-18(2,17(21)23)16(22)20-12-13-7-6-11-25-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,22)
InChIKeyOAYYFCFIHASHBK-UHFFFAOYSA-N
XLogP2.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide?
The IUPAC name of 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide (CID 53173900) is 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide?
The canonical SMILES for 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide is CCCCN1C(=O)C(C)(C(=O)NCc2cccs2)Oc2cccnc21.
What is the InChIKey of 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide?
The InChIKey is OAYYFCFIHASHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-4-10-21-15-14(8-5-9-19-15)24-18(2,17(21)23)16(22)20-12-13-7-6-11-25-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,22).
What are the key properties of 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide?
4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methyl-3-oxo-N-(thiophen-2-ylmethyl)pyrido[3,2-b][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 53173900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).