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

C38H42N6O12S2 — CID 159762219

IUPACN-[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
SMILESCc1cc2n(c1)S(=O)(=O)c1ccc(C(=O)NCC[C@@H]3COCCO3)cc1NC2=O.Cc1cc2n(c1)S(=O)(=O)c1ccc(C(=O)NCC[C@H]3COCCO3)cc1NC2=O
InChIInChI=1S/2C19H21N3O6S/c2*1-12-8-16-19(24)21-15-9-13(2-3-17(15)29(25,26)22(16)10-12)18(23)20-5-4-14-11-27-6-7-28-14/h2*2-3,8-10,14H,4-7,11H2,1H3,(H,20,23)(H,21,24)/t2*14-/m10/s1
InChIKeyNFAREYONLDMCEH-IKFJUQJOSA-N
MW838.92 g/mol
LogP2.27
Rot. Bonds8

About 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

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 (PubChem CID 159762219) has the molecular formula C38H42N6O12S2 and a molecular weight of 838.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159762219
Molecular FormulaC38H42N6O12S2
Molecular Weight838.92 g/mol
Exact Mass838.23
IUPAC NameN-[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
SMILESCc1cc2n(c1)S(=O)(=O)c1ccc(C(=O)NCC[C@@H]3COCCO3)cc1NC2=O.Cc1cc2n(c1)S(=O)(=O)c1ccc(C(=O)NCC[C@H]3COCCO3)cc1NC2=O
InChIInChI=1S/2C19H21N3O6S/c2*1-12-8-16-19(24)21-15-9-13(2-3-17(15)29(25,26)22(16)10-12)18(23)20-5-4-14-11-27-6-7-28-14/h2*2-3,8-10,14H,4-7,11H2,1H3,(H,20,23)(H,21,24)/t2*14-/m10/s1
InChIKeyNFAREYONLDMCEH-IKFJUQJOSA-N
XLogP2.27
TPSA231.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.92
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
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
3-amino-4-methyl-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 54915859
3-methyl-4-(methylamino)-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 55164039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2n(c1)S(=O)(=O)c1ccc(C(=O)NCC[C@@H]3COCCO3)cc1NC2=O.Cc1cc2n(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-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?
The InChIKey is NFAREYONLDMCEH-IKFJUQJOSA-N. The full InChI is InChI=1S/2C19H21N3O6S/c2*1-12-8-16-19(24)21-15-9-13(2-3-17(15)29(25,26)22(16)10-12)18(23)20-5-4-14-11-27-6-7-28-14/h2*2-3,8-10,14H,4-7,11H2,1H3,(H,20,23)(H,21,24)/t2*14-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 838.92 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159762219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).