5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

C14H24N2O3S — CID 122123427

IUPAC5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCC2CCCCS2)C1
InChIInChI=1S/C14H24N2O3S/c1-10-6-11(13(17)18)9-16(8-10)14(19)15-7-12-4-2-3-5-20-12/h10-12H,2-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIJQSLISLQNJSAD-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.02
Rot. Bonds3

About 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 122123427) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID122123427
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCC2CCCCS2)C1
InChIInChI=1S/C14H24N2O3S/c1-10-6-11(13(17)18)9-16(8-10)14(19)15-7-12-4-2-3-5-20-12/h10-12H,2-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIJQSLISLQNJSAD-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-[(4-methylcyclohexyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122424
5-methyl-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122124025
1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122513
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252
1-[2-(2-ethylpiperidin-1-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122853
4-[[(3,5-dimethylpiperidine-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525376
4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80609398
3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609392
3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 80612003
2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 80586452
1-[3-[cyclohexyl(methyl)amino]propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122172
5-methyl-1-(2,2,3,3-tetramethylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 122123942

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 122123427) is 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCC2CCCCS2)C1.
What is the InChIKey of 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is IJQSLISLQNJSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-10-6-11(13(17)18)9-16(8-10)14(19)15-7-12-4-2-3-5-20-12/h10-12H,2-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 300.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122123427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).