5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide

C26H35N3O3S — CID 21030726

IUPAC5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide
SMILESCCCCCCCCNc1nc2sc(C(=O)NCCCCc3ccccc3)c(C)c2c(=O)o1
InChIInChI=1S/C26H35N3O3S/c1-3-4-5-6-7-12-18-28-26-29-24-21(25(31)32-26)19(2)22(33-24)23(30)27-17-13-11-16-20-14-9-8-10-15-20/h8-10,14-15H,3-7,11-13,16-18H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyMMPIVQRFIGXZHH-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.08
Rot. Bonds14

About 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide

5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide (PubChem CID 21030726) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide
PubChem CID21030726
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide
SMILESCCCCCCCCNc1nc2sc(C(=O)NCCCCc3ccccc3)c(C)c2c(=O)o1
InChIInChI=1S/C26H35N3O3S/c1-3-4-5-6-7-12-18-28-26-29-24-21(25(31)32-26)19(2)22(33-24)23(30)27-17-13-11-16-20-14-9-8-10-15-20/h8-10,14-15H,3-7,11-13,16-18H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyMMPIVQRFIGXZHH-UHFFFAOYSA-N
XLogP6.08
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030791
2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid
CID 22053913
5-methyl-2-octoxy-N-octyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030738
5-methyl-N-(3-phenylpropyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344866
2-(heptylamino)-3,1-benzoxazin-4-one
CID 54169928
3-[(5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d][1,3]oxazine-6-carbonyl)amino]propanoic acid
CID 82033890
5-(pentylamino)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109194843
2-cyclopropyl-4,5-dimethyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46635047
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
N-[3-[4-(dimethylamino)phenyl]propyl]-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 37271657
2,5-dimethyl-N-(2-phenylethyl)-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363858
4-ethyl-N-(4-phenylbutyl)thiadiazole-5-carboxamide
CID 24563625

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide?
The IUPAC name of 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide (CID 21030726) is 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide.
What is the SMILES notation for 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide?
The canonical SMILES for 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide is CCCCCCCCNc1nc2sc(C(=O)NCCCCc3ccccc3)c(C)c2c(=O)o1.
What is the InChIKey of 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide?
The InChIKey is MMPIVQRFIGXZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-3-4-5-6-7-12-18-28-26-29-24-21(25(31)32-26)19(2)22(33-24)23(30)27-17-13-11-16-20-14-9-8-10-15-20/h8-10,14-15H,3-7,11-13,16-18H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide?
5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 6.08, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide is sourced from PubChem (CID 21030726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).