2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

C18H16N6O3 — CID 98207475

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nnc2ccccn12
InChIInChI=1S/C18H16N6O3/c25-16(19-10-15-23-22-14-7-3-4-8-24(14)15)9-13-18(27)20-12-6-2-1-5-11(12)17(26)21-13/h1-8,13H,9-10H2,(H,19,25)(H,20,27)(H,21,26)/t13-/m0/s1
InChIKeyICTZWBKWHQVOPT-ZDUSSCGKSA-N
MW364.37 g/mol
LogP0.49
Rot. Bonds4

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (PubChem CID 98207475) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
PubChem CID98207475
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nnc2ccccn12
InChIInChI=1S/C18H16N6O3/c25-16(19-10-15-23-22-14-7-3-4-8-24(14)15)9-13-18(27)20-12-6-2-1-5-11(12)17(26)21-13/h1-8,13H,9-10H2,(H,19,25)(H,20,27)(H,21,26)/t13-/m0/s1
InChIKeyICTZWBKWHQVOPT-ZDUSSCGKSA-N
XLogP0.49
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide with MolForge

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Related Compounds

N-benzyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829877
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 71826971
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 71826563
N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51842358
(3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 125122040
2-cyclohexyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 39761250
2-cyclopent-2-en-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 47008777
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 11935708
N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 110209972
methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
CID 51837341
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 97263551
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 39377848

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (CID 98207475) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nnc2ccccn12.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The InChIKey is ICTZWBKWHQVOPT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N6O3/c25-16(19-10-15-23-22-14-7-3-4-8-24(14)15)9-13-18(27)20-12-6-2-1-5-11(12)17(26)21-13/h1-8,13H,9-10H2,(H,19,25)(H,20,27)(H,21,26)/t13-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide has a molecular weight of 364.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 98207475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).