1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid

C13H22N2O5S — CID 115433672

IUPAC1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1CS(=O)(=O)CCN1)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C13H22N2O5S/c16-11(7-10-8-21(19,20)6-5-14-10)15-9-13(12(17)18)3-1-2-4-13/h10,14H,1-9H2,(H,15,16)(H,17,18)
InChIKeyYSMVNVFEMROOQR-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.48
Rot. Bonds5

About 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid

1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 115433672) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID115433672
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1CS(=O)(=O)CCN1)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C13H22N2O5S/c16-11(7-10-8-21(19,20)6-5-14-10)15-9-13(12(17)18)3-1-2-4-13/h10,14H,1-9H2,(H,15,16)(H,17,18)
InChIKeyYSMVNVFEMROOQR-UHFFFAOYSA-N
XLogP-0.48
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid (CID 115433672) is 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid is O=C(CC1CS(=O)(=O)CCN1)NCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is YSMVNVFEMROOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c16-11(7-10-8-21(19,20)6-5-14-10)15-9-13(12(17)18)3-1-2-4-13/h10,14H,1-9H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid?
1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115433672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).