N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C20H26N4O3S — CID 75796081

IUPACN-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCCCC(CC)c1nnc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)s1
InChIInChI=1S/C20H26N4O3S/c1-5-7-8-13(6-2)16-23-24-19(28-16)22-18(26)20(4)17(25)21-14-11-12(3)9-10-15(14)27-20/h9-11,13H,5-8H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyJWINPSMKPXGZMY-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.26
Rot. Bonds7

About N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796081) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796081
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCCCC(CC)c1nnc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)s1
InChIInChI=1S/C20H26N4O3S/c1-5-7-8-13(6-2)16-23-24-19(28-16)22-18(26)20(4)17(25)21-14-11-12(3)9-10-15(14)27-20/h9-11,13H,5-8H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyJWINPSMKPXGZMY-UHFFFAOYSA-N
XLogP4.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796081) is N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CCCCC(CC)c1nnc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)s1.
What is the InChIKey of N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is JWINPSMKPXGZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-5-7-8-13(6-2)16-23-24-19(28-16)22-18(26)20(4)17(25)21-14-11-12(3)9-10-15(14)27-20/h9-11,13H,5-8H2,1-4H3,(H,21,25)(H,22,24,26).
What are the key properties of N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).