2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid

C14H26N2O4S — CID 80520632

IUPAC2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid
SMILESCCCN1CCC(N2CCS(=O)(=O)CC2CC(=O)O)CC1
InChIInChI=1S/C14H26N2O4S/c1-2-5-15-6-3-12(4-7-15)16-8-9-21(19,20)11-13(16)10-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyJYOSSKDWOYKVEY-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.43
Rot. Bonds5

About 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid

2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80520632) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80520632
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid
SMILESCCCN1CCC(N2CCS(=O)(=O)CC2CC(=O)O)CC1
InChIInChI=1S/C14H26N2O4S/c1-2-5-15-6-3-12(4-7-15)16-8-9-21(19,20)11-13(16)10-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyJYOSSKDWOYKVEY-UHFFFAOYSA-N
XLogP0.43
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid (CID 80520632) is 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid is CCCN1CCC(N2CCS(=O)(=O)CC2CC(=O)O)CC1.
What is the InChIKey of 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is JYOSSKDWOYKVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-2-5-15-6-3-12(4-7-15)16-8-9-21(19,20)11-13(16)10-14(17)18/h12-13H,2-11H2,1H3,(H,17,18).
What are the key properties of 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 318.44 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(1-propylpiperidin-4-yl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80520632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).