5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid

C16H22N2O5S2 — CID 122123907

IUPAC5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)N[C@H]2C[C@H](C)S(=O)(=O)c3sccc32)C1
InChIInChI=1S/C16H22N2O5S2/c1-9-5-11(14(19)20)8-18(7-9)16(21)17-13-6-10(2)25(22,23)15-12(13)3-4-24-15/h3-4,9-11,13H,5-8H2,1-2H3,(H,17,21)(H,19,20)/t9?,10-,11?,13-/m0/s1
InChIKeyGZFBAZSSSAYPEP-JJGGINFWSA-N
MW386.50 g/mol
LogP2.11
Rot. Bonds2

About 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122123907) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122123907
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)N[C@H]2C[C@H](C)S(=O)(=O)c3sccc32)C1
InChIInChI=1S/C16H22N2O5S2/c1-9-5-11(14(19)20)8-18(7-9)16(21)17-13-6-10(2)25(22,23)15-12(13)3-4-24-15/h3-4,9-11,13H,5-8H2,1-2H3,(H,17,21)(H,19,20)/t9?,10-,11?,13-/m0/s1
InChIKeyGZFBAZSSSAYPEP-JJGGINFWSA-N
XLogP2.11
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[3-(2-chlorophenyl)cyclobutyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123979
1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123219
5-methyl-1-[(3-methylcyclobutyl)carbamoyl]piperidine-3-carboxylic acid
CID 122123028
5-methyl-1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122122872
1-(1-benzothiophen-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102767
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
5-methyl-1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylcarbamoyl)piperidine-3-carboxylic acid
CID 122123842
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
5-methyl-1-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122123586
5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123831
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
1-(2,3-dimethylbutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122879

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122123907) is 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)N[C@H]2C[C@H](C)S(=O)(=O)c3sccc32)C1.
What is the InChIKey of 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is GZFBAZSSSAYPEP-JJGGINFWSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-9-5-11(14(19)20)8-18(7-9)16(21)17-13-6-10(2)25(22,23)15-12(13)3-4-24-15/h3-4,9-11,13H,5-8H2,1-2H3,(H,17,21)(H,19,20)/t9?,10-,11?,13-/m0/s1.
What are the key properties of 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 386.50 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122123907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).