N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide

C32H55N3O3S — CID 21030791

IUPACN-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1sc2nc(NCCCCCCCC)oc(=O)c2c1C
InChIInChI=1S/C32H55N3O3S/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-22-24-33-29(36)28-26(3)27-30(39-28)35-32(38-31(27)37)34-25-23-20-11-9-7-5-2/h4-25H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyYQWFJFKIHHJLJR-UHFFFAOYSA-N
MW561.88 g/mol
LogP9.54
Rot. Bonds24

About N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide

N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide (PubChem CID 21030791) has the molecular formula C32H55N3O3S and a molecular weight of 561.88 g/mol. Its IUPAC name is N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide.

Molecular Properties

Compound NameN-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
PubChem CID21030791
Molecular FormulaC32H55N3O3S
Molecular Weight561.88 g/mol
Exact Mass561.40
IUPAC NameN-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1sc2nc(NCCCCCCCC)oc(=O)c2c1C
InChIInChI=1S/C32H55N3O3S/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-22-24-33-29(36)28-26(3)27-30(39-28)35-32(38-31(27)37)34-25-23-20-11-9-7-5-2/h4-25H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyYQWFJFKIHHJLJR-UHFFFAOYSA-N
XLogP9.54
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.88
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030726
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
3-[(5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d][1,3]oxazine-6-carbonyl)amino]propanoic acid
CID 82033890
2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one
CID 10222144
N-butyl-2,5-dimethyl-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 126479654
N-butyl-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567886
octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate
CID 21030804
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
CID 22053847
4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide
CID 171133620
4-amino-N-hexyl-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 116666768

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide?
The IUPAC name of N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide (CID 21030791) is N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide.
What is the SMILES notation for N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide?
The canonical SMILES for N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide is CCCCCCCCCCCCCCCCNC(=O)c1sc2nc(NCCCCCCCC)oc(=O)c2c1C.
What is the InChIKey of N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide?
The InChIKey is YQWFJFKIHHJLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O3S/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-22-24-33-29(36)28-26(3)27-30(39-28)35-32(38-31(27)37)34-25-23-20-11-9-7-5-2/h4-25H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide?
N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide has a molecular weight of 561.88 g/mol, XLogP of 9.54, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide is sourced from PubChem (CID 21030791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).