(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C14H14N6O3S — CID 52900061

IUPAC(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCOCc1nnc(NC(=O)[C@H](C)n2nnc3ccccc3c2=O)s1
InChIInChI=1S/C14H14N6O3S/c1-8(12(21)15-14-18-17-11(24-14)7-23-2)20-13(22)9-5-3-4-6-10(9)16-19-20/h3-6,8H,7H2,1-2H3,(H,15,18,21)/t8-/m0/s1
InChIKeyAKCBWQOTCRSMJR-QMMMGPOBSA-N
MW346.37 g/mol
LogP0.99
Rot. Bonds5

About (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 52900061) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID52900061
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC Name(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCOCc1nnc(NC(=O)[C@H](C)n2nnc3ccccc3c2=O)s1
InChIInChI=1S/C14H14N6O3S/c1-8(12(21)15-14-18-17-11(24-14)7-23-2)20-13(22)9-5-3-4-6-10(9)16-19-20/h3-6,8H,7H2,1-2H3,(H,15,18,21)/t8-/m0/s1
InChIKeyAKCBWQOTCRSMJR-QMMMGPOBSA-N
XLogP0.99
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 53368822
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
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 734582
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
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
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 52900061) is (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is COCc1nnc(NC(=O)[C@H](C)n2nnc3ccccc3c2=O)s1.
What is the InChIKey of (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is AKCBWQOTCRSMJR-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14N6O3S/c1-8(12(21)15-14-18-17-11(24-14)7-23-2)20-13(22)9-5-3-4-6-10(9)16-19-20/h3-6,8H,7H2,1-2H3,(H,15,18,21)/t8-/m0/s1.
What are the key properties of (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 346.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 52900061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).