ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate

C13H21N3O4S — CID 71798003

IUPACethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CSCCC(=O)N2)CC1
InChIInChI=1S/C13H21N3O4S/c1-2-20-13(19)16-6-4-15(5-7-16)12(18)10-9-21-8-3-11(17)14-10/h10H,2-9H2,1H3,(H,14,17)
InChIKeyICZVRHPQYKIBFY-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.09
Rot. Bonds2

About ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate (PubChem CID 71798003) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate
PubChem CID71798003
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nameethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CSCCC(=O)N2)CC1
InChIInChI=1S/C13H21N3O4S/c1-2-20-13(19)16-6-4-15(5-7-16)12(18)10-9-21-8-3-11(17)14-10/h10H,2-9H2,1H3,(H,14,17)
InChIKeyICZVRHPQYKIBFY-UHFFFAOYSA-N
XLogP-0.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate (CID 71798003) is ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CSCCC(=O)N2)CC1.
What is the InChIKey of ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is ICZVRHPQYKIBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-2-20-13(19)16-6-4-15(5-7-16)12(18)10-9-21-8-3-11(17)14-10/h10H,2-9H2,1H3,(H,14,17).
What are the key properties of ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 315.40 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 71798003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).