(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone

C15H16N4O3S — CID 155902647

IUPAC(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1ncn2c1CNS(=O)(=O)c1ccccc1-2)N1CCCC1
InChIInChI=1S/C15H16N4O3S/c20-15(18-7-3-4-8-18)14-12-9-17-23(21,22)13-6-2-1-5-11(13)19(12)10-16-14/h1-2,5-6,10,17H,3-4,7-9H2
InChIKeyZLKGLXJPXLVFBN-UHFFFAOYSA-N
MW332.38 g/mol
LogP0.90
Rot. Bonds1

About (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone

(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone (PubChem CID 155902647) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone
PubChem CID155902647
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1ncn2c1CNS(=O)(=O)c1ccccc1-2)N1CCCC1
InChIInChI=1S/C15H16N4O3S/c20-15(18-7-3-4-8-18)14-12-9-17-23(21,22)13-6-2-1-5-11(13)19(12)10-16-14/h1-2,5-6,10,17H,3-4,7-9H2
InChIKeyZLKGLXJPXLVFBN-UHFFFAOYSA-N
XLogP0.90
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclobutyl-6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 124522513
[5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone
CID 97442882
[8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone
CID 171677909
N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide
CID 134068759
[5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 97442953
[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
CID 131661663
8-(piperidine-1-carbonyl)-3-propyl-1,2-dihydroimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 78235981
(3-phenyl-4H-imidazo[1,5-a]quinoxalin-5-yl)-pyrrolidin-1-ylmethanone
CID 10665138
azocan-1-yl-(3-hydroxy-2-pyridinyl)methanone
CID 54861395
(3-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 66715242
N-cyclopropyl-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 98641796
2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155869136

Frequently Asked Questions

What is the IUPAC name of (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone (CID 155902647) is (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone is O=C(c1ncn2c1CNS(=O)(=O)c1ccccc1-2)N1CCCC1.
What is the InChIKey of (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is ZLKGLXJPXLVFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c20-15(18-7-3-4-8-18)14-12-9-17-23(21,22)13-6-2-1-5-11(13)19(12)10-16-14/h1-2,5-6,10,17H,3-4,7-9H2.
What are the key properties of (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone?
(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 332.38 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155902647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).