N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

C20H23N3O6S — CID 154613128

IUPACN-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESCCc1cc2n(c1)S(=O)(=O)c1ccc(C(=O)NCC[C@H]3COCCO3)cc1NC2=O
InChIInChI=1S/C20H23N3O6S/c1-2-13-9-17-20(25)22-16-10-14(3-4-18(16)30(26,27)23(17)11-13)19(24)21-6-5-15-12-28-7-8-29-15/h3-4,9-11,15H,2,5-8,12H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyLHPLEFPZKFPFGC-HNNXBMFYSA-N
MW433.49 g/mol
LogP1.39
Rot. Bonds5

About N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (PubChem CID 154613128) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
PubChem CID154613128
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC NameN-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESCCc1cc2n(c1)S(=O)(=O)c1ccc(C(=O)NCC[C@H]3COCCO3)cc1NC2=O
InChIInChI=1S/C20H23N3O6S/c1-2-13-9-17-20(25)22-16-10-14(3-4-18(16)30(26,27)23(17)11-13)19(24)21-6-5-15-12-28-7-8-29-15/h3-4,9-11,15H,2,5-8,12H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyLHPLEFPZKFPFGC-HNNXBMFYSA-N
XLogP1.39
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide with MolForge

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Related Compounds

N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-methyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-1,4-dioxan-2-yl]ethyl]-2-methyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 159762219
N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 158368856
N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 154613103
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 147810059
N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 154613111
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614671
methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate
CID 154613142
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 147560284
3,4-difluoro-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide
CID 110709915
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 61024481
N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118368598

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The IUPAC name of N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (CID 154613128) is N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.
What is the SMILES notation for N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The canonical SMILES for N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is CCc1cc2n(c1)S(=O)(=O)c1ccc(C(=O)NCC[C@H]3COCCO3)cc1NC2=O.
What is the InChIKey of N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The InChIKey is LHPLEFPZKFPFGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-2-13-9-17-20(25)22-16-10-14(3-4-18(16)30(26,27)23(17)11-13)19(24)21-6-5-15-12-28-7-8-29-15/h3-4,9-11,15H,2,5-8,12H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is sourced from PubChem (CID 154613128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).