N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C14H15N5O5S2 — CID 110404772

IUPACN-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)NCCC2Oc3ccccc3NC2=O)s1
InChIInChI=1S/C14H15N5O5S2/c1-8(20)16-13-18-19-14(25-13)26(22,23)15-7-6-11-12(21)17-9-4-2-3-5-10(9)24-11/h2-5,11,15H,6-7H2,1H3,(H,17,21)(H,16,18,20)
InChIKeyRMTDQALGVLBKQO-UHFFFAOYSA-N
MW397.44 g/mol
LogP0.56
Rot. Bonds6

About N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 110404772) has the molecular formula C14H15N5O5S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID110404772
Molecular FormulaC14H15N5O5S2
Molecular Weight397.44 g/mol
Exact Mass397.05
IUPAC NameN-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)NCCC2Oc3ccccc3NC2=O)s1
InChIInChI=1S/C14H15N5O5S2/c1-8(20)16-13-18-19-14(25-13)26(22,23)15-7-6-11-12(21)17-9-4-2-3-5-10(9)24-11/h2-5,11,15H,6-7H2,1H3,(H,17,21)(H,16,18,20)
InChIKeyRMTDQALGVLBKQO-UHFFFAOYSA-N
XLogP0.56
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]butanamide
CID 110404629
1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide
CID 110404755
N-[4-(methylsulfamoyl)phenyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9188498
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
N-[5-(thiophen-2-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 110779516
N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]pentanamide
CID 110404623
N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]furan-2-carboxamide
CID 110404630
4-bromo-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]benzamide
CID 110404641
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
N-[5-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 106102952
N-[5-[3-(1,3-benzodioxol-5-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110371291
3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 113383289

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 110404772) is N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)NCCC2Oc3ccccc3NC2=O)s1.
What is the InChIKey of N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is RMTDQALGVLBKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5S2/c1-8(20)16-13-18-19-14(25-13)26(22,23)15-7-6-11-12(21)17-9-4-2-3-5-10(9)24-11/h2-5,11,15H,6-7H2,1H3,(H,17,21)(H,16,18,20).
What are the key properties of N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 397.44 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 110404772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).