ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate

C20H27N5O3S — CID 10477078

IUPACethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCn2nc3n(c2=O)-c2ccccc2SCC3)CC1
InChIInChI=1S/C20H27N5O3S/c1-2-28-20(27)23-13-11-22(12-14-23)9-5-10-24-19(26)25-16-6-3-4-7-17(16)29-15-8-18(25)21-24/h3-4,6-7H,2,5,8-15H2,1H3
InChIKeyPMZKWTHPCZYAAY-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.85
Rot. Bonds5

About ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate

ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate (PubChem CID 10477078) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate
PubChem CID10477078
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Nameethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCn2nc3n(c2=O)-c2ccccc2SCC3)CC1
InChIInChI=1S/C20H27N5O3S/c1-2-28-20(27)23-13-11-22(12-14-23)9-5-10-24-19(26)25-16-6-3-4-7-17(16)29-15-8-18(25)21-24/h3-4,6-7H,2,5,8-15H2,1H3
InChIKeyPMZKWTHPCZYAAY-UHFFFAOYSA-N
XLogP1.85
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

8-chloro-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one
CID 10097088
5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one
CID 10073416
ethyl 4-[3-(3-aminopyrazol-1-yl)propyl]piperazine-1-carboxylate
CID 107876855
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20881576
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate
CID 66507360
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177451
ethyl 4-(5-oxohexyl)piperazine-1-carboxylate
CID 107877302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate (CID 10477078) is ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCCn2nc3n(c2=O)-c2ccccc2SCC3)CC1.
What is the InChIKey of ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate?
The InChIKey is PMZKWTHPCZYAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-2-28-20(27)23-13-11-22(12-14-23)9-5-10-24-19(26)25-16-6-3-4-7-17(16)29-15-8-18(25)21-24/h3-4,6-7H,2,5,8-15H2,1H3.
What are the key properties of ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate?
ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate has a molecular weight of 417.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 10477078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).