6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

C18H17N5O4S2 — CID 2127340

IUPAC6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nn2c1=O
InChIInChI=1S/C18H17N5O4S2/c1-18(2,3)14-15(26)23-16(21-20-14)29-17(22-23)28-8-11(24)9-4-5-12-10(6-9)19-13(25)7-27-12/h4-6H,7-8H2,1-3H3,(H,19,25)
InChIKeyGBMGOYRHTBZCNC-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.15
Rot. Bonds4

About 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2127340) has the molecular formula C18H17N5O4S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2127340
Molecular FormulaC18H17N5O4S2
Molecular Weight431.50 g/mol
Exact Mass431.07
IUPAC Name6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nn2c1=O
InChIInChI=1S/C18H17N5O4S2/c1-18(2,3)14-15(26)23-16(21-20-14)29-17(22-23)28-8-11(24)9-4-5-12-10(6-9)19-13(25)7-27-12/h4-6H,7-8H2,1-3H3,(H,19,25)
InChIKeyGBMGOYRHTBZCNC-UHFFFAOYSA-N
XLogP2.15
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one 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

6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 30146500
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 18080499
6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 43815973
ethyl 2-[2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2480088
6-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817954
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate
CID 8819039
N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 4988389
6-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2653212
6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 9474823
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416
6-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2338818

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 2127340) is 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is CC(C)(C)c1nnc2sc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nn2c1=O.
What is the InChIKey of 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GBMGOYRHTBZCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S2/c1-18(2,3)14-15(26)23-16(21-20-14)29-17(22-23)28-8-11(24)9-4-5-12-10(6-9)19-13(25)7-27-12/h4-6H,7-8H2,1-3H3,(H,19,25).
What are the key properties of 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 431.50 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2127340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).