ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate

C22H25N3O6S — CID 3083448

IUPACethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2(=O)=O
InChIInChI=1S/C22H25N3O6S/c1-2-31-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)32(20,28)29)21(26)9-10-24-11-13-30-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)
InChIKeyJGBQVBXTCBGQLU-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.79
Rot. Bonds5

About ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate

ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate (PubChem CID 3083448) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate
PubChem CID3083448
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Nameethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2(=O)=O
InChIInChI=1S/C22H25N3O6S/c1-2-31-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)32(20,28)29)21(26)9-10-24-11-13-30-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)
InChIKeyJGBQVBXTCBGQLU-UHFFFAOYSA-N
XLogP2.79
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[10-[3-(4-methylpiperazin-1-yl)propanoyl]phenothiazin-2-yl]carbamate
CID 1393092
ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 1129898
ethyl N-[4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]carbamate
CID 110292016
1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one
CID 130318043
ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate
CID 3136468
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 2875816
ethyl N-(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)carbamate
CID 110168366
[3-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-oxopropyl]-(2-hydroxyethyl)azanium chloride
CID 110169264
ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate
CID 66507132
[3-(ethoxycarbonylamino)phenyl] morpholine-4-carboxylate
CID 163714434
ethyl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863
[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
CID 43834221

Frequently Asked Questions

What is the IUPAC name of ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate?
The IUPAC name of ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate (CID 3083448) is ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate?
The canonical SMILES for ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2(=O)=O.
What is the InChIKey of ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate?
The InChIKey is JGBQVBXTCBGQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-2-31-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)32(20,28)29)21(26)9-10-24-11-13-30-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27).
What are the key properties of ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate?
ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate has a molecular weight of 459.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate is sourced from PubChem (CID 3083448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).