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

C14H24N2O3S — CID 80612003

IUPAC3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)NCC2CCCCS2)C1
InChIInChI=1S/C14H24N2O3S/c1-14(12(17)18)6-4-7-16(10-14)13(19)15-9-11-5-2-3-8-20-11/h11H,2-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyHRZAZIBMQKFHRY-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.17
Rot. Bonds3

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

3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 80612003) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID80612003
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)NCC2CCCCS2)C1
InChIInChI=1S/C14H24N2O3S/c1-14(12(17)18)6-4-7-16(10-14)13(19)15-9-11-5-2-3-8-20-11/h11H,2-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyHRZAZIBMQKFHRY-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80609398
3-methyl-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63135667
3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106983968
4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80586532
3-methyl-1-[(1-methylcyclobutyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 114108736
3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609392
3-methyl-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 63137697
3-methyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-3-carboxylic acid
CID 63135714
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 55166847
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145708
3-methyl-1-[(1-methylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 63135568

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 80612003) is 3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)NCC2CCCCS2)C1.
What is the InChIKey of 3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is HRZAZIBMQKFHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-14(12(17)18)6-4-7-16(10-14)13(19)15-9-11-5-2-3-8-20-11/h11H,2-10H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 300.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 80612003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).