N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide

C20H17N3O4S — CID 20997508

IUPACN-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESC=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccco4)sc3C)cc21
InChIInChI=1S/C20H17N3O4S/c1-3-8-23-14-10-13(6-7-15(14)27-11-17(23)24)18-12(2)28-20(21-18)22-19(25)16-5-4-9-26-16/h3-7,9-10H,1,8,11H2,2H3,(H,21,22,25)
InChIKeyRDHCDTXRRNRBJO-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.88
Rot. Bonds5

About N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide

N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 20997508) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
PubChem CID20997508
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESC=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccco4)sc3C)cc21
InChIInChI=1S/C20H17N3O4S/c1-3-8-23-14-10-13(6-7-15(14)27-11-17(23)24)18-12(2)28-20(21-18)22-19(25)16-5-4-9-26-16/h3-7,9-10H,1,8,11H2,2H3,(H,21,22,25)
InChIKeyRDHCDTXRRNRBJO-UHFFFAOYSA-N
XLogP3.88
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide (CID 20997508) is N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide is C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccco4)sc3C)cc21.
What is the InChIKey of N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide?
The InChIKey is RDHCDTXRRNRBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-3-8-23-14-10-13(6-7-15(14)27-11-17(23)24)18-12(2)28-20(21-18)22-19(25)16-5-4-9-26-16/h3-7,9-10H,1,8,11H2,2H3,(H,21,22,25).
What are the key properties of N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide?
N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 20997508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).