1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid

C22H31N3O5S — CID 68513152

IUPAC1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(N1CCC(N2CCS(=O)(=O)CC2)CC1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H31N3O5S/c26-20(27)22(18-4-2-1-3-5-18)8-12-25(13-9-22)21(28)24-10-6-19(7-11-24)23-14-16-31(29,30)17-15-23/h1-5,19H,6-17H2,(H,26,27)
InChIKeyIHVAZGISIZNBJX-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.42
Rot. Bonds3

About 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid

1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 68513152) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID68513152
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(N1CCC(N2CCS(=O)(=O)CC2)CC1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H31N3O5S/c26-20(27)22(18-4-2-1-3-5-18)8-12-25(13-9-22)21(28)24-10-6-19(7-11-24)23-14-16-31(29,30)17-15-23/h1-5,19H,6-17H2,(H,26,27)
InChIKeyIHVAZGISIZNBJX-UHFFFAOYSA-N
XLogP1.42
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid (CID 68513152) is 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid is O=C(N1CCC(N2CCS(=O)(=O)CC2)CC1)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is IHVAZGISIZNBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c26-20(27)22(18-4-2-1-3-5-18)8-12-25(13-9-22)21(28)24-10-6-19(7-11-24)23-14-16-31(29,30)17-15-23/h1-5,19H,6-17H2,(H,26,27).
What are the key properties of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 449.57 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 68513152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).