(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide

C12H10N6O2S — CID 95395482

IUPAC(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1nncs1)n1nnc2ccccc2c1=O
InChIInChI=1S/C12H10N6O2S/c1-7(10(19)14-12-16-13-6-21-12)18-11(20)8-4-2-3-5-9(8)15-17-18/h2-7H,1H3,(H,14,16,19)/t7-/m1/s1
InChIKeyBFJPIRRJFWQGPX-SSDOTTSWSA-N
MW302.32 g/mol
LogP0.84
Rot. Bonds3

About (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide

(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 95395482) has the molecular formula C12H10N6O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID95395482
Molecular FormulaC12H10N6O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1nncs1)n1nnc2ccccc2c1=O
InChIInChI=1S/C12H10N6O2S/c1-7(10(19)14-12-16-13-6-21-12)18-11(20)8-4-2-3-5-9(8)15-17-18/h2-7H,1H3,(H,14,16,19)/t7-/m1/s1
InChIKeyBFJPIRRJFWQGPX-SSDOTTSWSA-N
XLogP0.84
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 52900061
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 7553409
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 53368822
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 97265447
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 95395042
N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4974474
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4905448

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 95395482) is (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide is C[C@H](C(=O)Nc1nncs1)n1nnc2ccccc2c1=O.
What is the InChIKey of (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is BFJPIRRJFWQGPX-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H10N6O2S/c1-7(10(19)14-12-16-13-6-21-12)18-11(20)8-4-2-3-5-9(8)15-17-18/h2-7H,1H3,(H,14,16,19)/t7-/m1/s1.
What are the key properties of (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 302.32 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 95395482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).