4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid

C15H26N2O3S — CID 80609398

IUPAC4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2CCCCS2)CC1
InChIInChI=1S/C15H26N2O3S/c1-2-15(13(18)19)6-8-17(9-7-15)14(20)16-11-12-5-3-4-10-21-12/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyIXPHSSFAZIMCDY-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.56
Rot. Bonds4

About 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid

4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 80609398) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID80609398
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2CCCCS2)CC1
InChIInChI=1S/C15H26N2O3S/c1-2-15(13(18)19)6-8-17(9-7-15)14(20)16-11-12-5-3-4-10-21-12/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyIXPHSSFAZIMCDY-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80586532
3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 80612003
4-ethyl-1-(thiolan-3-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 107297605
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252
3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106983968
3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609392
5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 122123427
3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147259
1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434461
1-[(2-amino-2-oxoethyl)carbamoyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126209
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494
4-ethyl-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 63126473

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid (CID 80609398) is 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCC2CCCCS2)CC1.
What is the InChIKey of 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is IXPHSSFAZIMCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-2-15(13(18)19)6-8-17(9-7-15)14(20)16-11-12-5-3-4-10-21-12/h12H,2-11H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid?
4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 314.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 80609398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).