1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one

C13H12N4O2S — CID 75512162

IUPAC1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCN(C(=O)c2cnsn2)c2ccccc21
InChIInChI=1S/C13H12N4O2S/c1-16-10-4-2-3-5-11(10)17(7-6-12(16)18)13(19)9-8-14-20-15-9/h2-5,8H,6-7H2,1H3
InChIKeyFBUJPOGRCCPDAF-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.55
Rot. Bonds1

About 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one

1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 75512162) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID75512162
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCN(C(=O)c2cnsn2)c2ccccc21
InChIInChI=1S/C13H12N4O2S/c1-16-10-4-2-3-5-11(10)17(7-6-12(16)18)13(19)9-8-14-20-15-9/h2-5,8H,6-7H2,1H3
InChIKeyFBUJPOGRCCPDAF-UHFFFAOYSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
CID 113284123
5-(cyclohexanecarbonyl)-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 118740681
(3R)-1-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124575454
1-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 112728200
4-benzoyl-1-methyl-3H-quinoxalin-2-one
CID 110669540
3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84633049
2,3-dihydroindol-1-yl-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 110336182
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 110471433
2,3-dihydroindol-1-yl-[5-(methylamino)-2-pyridinyl]methanone
CID 104639992
2,3-dihydroindol-1-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 110856964
2,3-dihydroindol-1-yl-(6-methyl-2-pyridinyl)methanone
CID 33315959
1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one
CID 62046931

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one (CID 75512162) is 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one is CN1C(=O)CCN(C(=O)c2cnsn2)c2ccccc21.
What is the InChIKey of 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is FBUJPOGRCCPDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-16-10-4-2-3-5-11(10)17(7-6-12(16)18)13(19)9-8-14-20-15-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 288.33 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 75512162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).