(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

C17H19N5O2S — CID 97266298

IUPAC(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESCC(C)[C@H](C(=O)NCCc1nccs1)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H19N5O2S/c1-11(2)15(16(23)19-8-7-14-18-9-10-25-14)22-17(24)12-5-3-4-6-13(12)20-21-22/h3-6,9-11,15H,7-8H2,1-2H3,(H,19,23)/t15-/m1/s1
InChIKeyFDIZRFFQZUFPFM-OAHLLOKOSA-N
MW357.44 g/mol
LogP1.80
Rot. Bonds6

About (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (PubChem CID 97266298) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
PubChem CID97266298
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESCC(C)[C@H](C(=O)NCCc1nccs1)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H19N5O2S/c1-11(2)15(16(23)19-8-7-14-18-9-10-25-14)22-17(24)12-5-3-4-6-13(12)20-21-22/h3-6,9-11,15H,7-8H2,1-2H3,(H,19,23)/t15-/m1/s1
InChIKeyFDIZRFFQZUFPFM-OAHLLOKOSA-N
XLogP1.80
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 41091476
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 40921687
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 71705964
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-3-ylbutanamide
CID 4911365
N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4901141
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4974474
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
CID 2041012
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
(2S)-2-amino-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 63239799

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The IUPAC name of (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (CID 97266298) is (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.
What is the SMILES notation for (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The canonical SMILES for (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is CC(C)[C@H](C(=O)NCCc1nccs1)n1nnc2ccccc2c1=O.
What is the InChIKey of (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The InChIKey is FDIZRFFQZUFPFM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-11(2)15(16(23)19-8-7-14-18-9-10-25-14)22-17(24)12-5-3-4-6-13(12)20-21-22/h3-6,9-11,15H,7-8H2,1-2H3,(H,19,23)/t15-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide has a molecular weight of 357.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 97266298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).