ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate

C19H25N3O4S — CID 5308262

IUPACethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2C(=O)CCSc3ccccc32)CC1
InChIInChI=1S/C19H25N3O4S/c1-2-26-19(25)21-10-7-14(8-11-21)20-17(23)13-22-15-5-3-4-6-16(15)27-12-9-18(22)24/h3-6,14H,2,7-13H2,1H3,(H,20,23)
InChIKeyWYHNBEFDJLUXPF-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.25
Rot. Bonds4

About ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 5308262) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate
PubChem CID5308262
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2C(=O)CCSc3ccccc32)CC1
InChIInChI=1S/C19H25N3O4S/c1-2-26-19(25)21-10-7-14(8-11-21)20-17(23)13-22-15-5-3-4-6-16(15)27-12-9-18(22)24/h3-6,14H,2,7-13H2,1H3,(H,20,23)
InChIKeyWYHNBEFDJLUXPF-UHFFFAOYSA-N
XLogP2.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate (CID 5308262) is ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CN2C(=O)CCSc3ccccc32)CC1.
What is the InChIKey of ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is WYHNBEFDJLUXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-26-19(25)21-10-7-14(8-11-21)20-17(23)13-22-15-5-3-4-6-16(15)27-12-9-18(22)24/h3-6,14H,2,7-13H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 5308262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).