3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid

C14H25N3O3S — CID 80609392

IUPAC3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)NCC2CCCCS2)CC1
InChIInChI=1S/C14H25N3O3S/c18-13(19)4-5-16-6-8-17(9-7-16)14(20)15-11-12-3-1-2-10-21-12/h12H,1-11H2,(H,15,20)(H,18,19)
InChIKeyDRAOBTMOMDKGEM-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.07
Rot. Bonds5

About 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid

3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 80609392) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID80609392
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)NCC2CCCCS2)CC1
InChIInChI=1S/C14H25N3O3S/c18-13(19)4-5-16-6-8-17(9-7-16)14(20)15-11-12-3-1-2-10-21-12/h12H,1-11H2,(H,15,20)(H,18,19)
InChIKeyDRAOBTMOMDKGEM-UHFFFAOYSA-N
XLogP1.07
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-(thian-2-ylmethylamino)butanoic acid
CID 80596063
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252
4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80609398
3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 80612003
3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61194091
2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid
CID 80586458
5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 122123427
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80586532
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322944
4-[(2R)-oxolan-2-yl]-N-[[(2S)-thiolan-2-yl]methyl]piperidine-1-carboxamide
CID 99824153

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid (CID 80609392) is 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)NCC2CCCCS2)CC1.
What is the InChIKey of 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is DRAOBTMOMDKGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c18-13(19)4-5-16-6-8-17(9-7-16)14(20)15-11-12-3-1-2-10-21-12/h12H,1-11H2,(H,15,20)(H,18,19).
What are the key properties of 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 315.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 80609392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).