N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

C21H22N6O2S — CID 134030287

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc2c1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C21H22N6O2S/c28-17(11-27-18(29)15-3-1-2-4-16(15)23-26-27)22-20-25-24-19(30-20)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14H,5-11H2,(H,22,25,28)
InChIKeyVEYBHCSHWFSTOC-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.75
Rot. Bonds4

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 134030287) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID134030287
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc2c1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C21H22N6O2S/c28-17(11-27-18(29)15-3-1-2-4-16(15)23-26-27)22-20-25-24-19(30-20)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14H,5-11H2,(H,22,25,28)
InChIKeyVEYBHCSHWFSTOC-UHFFFAOYSA-N
XLogP2.75
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24647730
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755545
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylacetamide
CID 4904114
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 5300248
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24509256
N-(4-anilinophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 46554459
N-(2,6-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714538
methyl 2-[2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 38985459
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 94491684
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 34111682

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 134030287) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is O=C(Cn1nnc2ccccc2c1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is VEYBHCSHWFSTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c28-17(11-27-18(29)15-3-1-2-4-16(15)23-26-27)22-20-25-24-19(30-20)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14H,5-11H2,(H,22,25,28).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 422.51 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 134030287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).