ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate

C20H27N3O6S — CID 3244889

IUPACethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H27N3O6S/c1-4-29-19(26)22-11-9-21(10-12-22)18(25)14-23-15-7-5-6-8-16(15)30(27,28)20(2,3)13-17(23)24/h5-8H,4,9-14H2,1-3H3
InChIKeyWIKIRQABWNZBPH-UHFFFAOYSA-N
MW437.52 g/mol
LogP1.28
Rot. Bonds3

About ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate (PubChem CID 3244889) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate
PubChem CID3244889
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Nameethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H27N3O6S/c1-4-29-19(26)22-11-9-21(10-12-22)18(25)14-23-15-7-5-6-8-16(15)30(27,28)20(2,3)13-17(23)24/h5-8H,4,9-14H2,1-3H3
InChIKeyWIKIRQABWNZBPH-UHFFFAOYSA-N
XLogP1.28
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-{3-[cyclohexyl(methyl)amino]propyl}-2-(2,2-dimethyl-1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239303
2-(1,1,4-triketo-2,2-dimethyl-3H-1,5-benzothiazepin-5-yl)acetic acid
CID 5307718
2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 5308107
ethyl 4-{[(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]amino}piperidine-1-carboxylate
CID 5308262
2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 5308982
N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5309871
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 16288118
ethyl 4-[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]piperazine-1-carboxylate
CID 3242467
N-(2-fluorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890357
N-(4-fluorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890359
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 20967438
2,2-dimethyl-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one 1,1-dioxide
CID 3235973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate (CID 3244889) is ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is WIKIRQABWNZBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-4-29-19(26)22-11-9-21(10-12-22)18(25)14-23-15-7-5-6-8-16(15)30(27,28)20(2,3)13-17(23)24/h5-8H,4,9-14H2,1-3H3.
What are the key properties of ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3244889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).