7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide

C15H20N4O3S — CID 154779578

IUPAC7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide
SMILESCC1(C)CCN(C(=O)Nc2cnc3c(c2)CNC3=O)CCS1=O
InChIInChI=1S/C15H20N4O3S/c1-15(2)3-4-19(5-6-23(15)22)14(21)18-11-7-10-8-17-13(20)12(10)16-9-11/h7,9H,3-6,8H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyDWMOZGUGOLASSG-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.09
Rot. Bonds1

About 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide

7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide (PubChem CID 154779578) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide
PubChem CID154779578
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide
SMILESCC1(C)CCN(C(=O)Nc2cnc3c(c2)CNC3=O)CCS1=O
InChIInChI=1S/C15H20N4O3S/c1-15(2)3-4-19(5-6-23(15)22)14(21)18-11-7-10-8-17-13(20)12(10)16-9-11/h7,9H,3-6,8H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyDWMOZGUGOLASSG-UHFFFAOYSA-N
XLogP1.09
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

(1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide
CID 164630602
N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 126834188
6-amino-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)spiro[2.5]octane-2-carboxamide
CID 167957273
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 128702374
2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 91659534
N-(1H-imidazo[4,5-b]pyridin-6-yl)morpholine-4-carboxamide
CID 110869772
2,2-dimethyl-N-[5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide
CID 75427283
1-(2-aminocyclohexyl)-3-[(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]pyrazole-4-carboxamide
CID 130284744
5-[(4,4-dimethylazepane-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 65282409
(1R)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-1,4-thiazinane-4-carboxamide
CID 96538355
2,2-dimethyl-1-oxo-N-[3-(propan-2-yloxymethyl)phenyl]-1,4-thiazinane-4-carboxamide
CID 71916967
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide (CID 154779578) is 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide is CC1(C)CCN(C(=O)Nc2cnc3c(c2)CNC3=O)CCS1=O.
What is the InChIKey of 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide?
The InChIKey is DWMOZGUGOLASSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-15(2)3-4-19(5-6-23(15)22)14(21)18-11-7-10-8-17-13(20)12(10)16-9-11/h7,9H,3-6,8H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide?
7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 154779578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).