4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

C14H27N3O3S — CID 20604352

IUPAC4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCCN1CCC(CN2CCS(=O)(=O)CC(NC)C2=O)CC1
InChIInChI=1S/C14H27N3O3S/c1-3-16-6-4-12(5-7-16)10-17-8-9-21(19,20)11-13(15-2)14(17)18/h12-13,15H,3-11H2,1-2H3
InChIKeyMQDZOKDRKRBUGJ-UHFFFAOYSA-N
MW317.46 g/mol
LogP-0.44
Rot. Bonds4

About 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (PubChem CID 20604352) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
PubChem CID20604352
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCCN1CCC(CN2CCS(=O)(=O)CC(NC)C2=O)CC1
InChIInChI=1S/C14H27N3O3S/c1-3-16-6-4-12(5-7-16)10-17-8-9-21(19,20)11-13(15-2)14(17)18/h12-13,15H,3-11H2,1-2H3
InChIKeyMQDZOKDRKRBUGJ-UHFFFAOYSA-N
XLogP-0.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The IUPAC name of 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (CID 20604352) is 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.
What is the SMILES notation for 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The canonical SMILES for 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is CCN1CCC(CN2CCS(=O)(=O)CC(NC)C2=O)CC1.
What is the InChIKey of 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The InChIKey is MQDZOKDRKRBUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-3-16-6-4-12(5-7-16)10-17-8-9-21(19,20)11-13(15-2)14(17)18/h12-13,15H,3-11H2,1-2H3.
What are the key properties of 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one has a molecular weight of 317.46 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is sourced from PubChem (CID 20604352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).