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

C14H25N3O3S — CID 80609252

IUPAC2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCC2CCCCS2)CC1
InChIInChI=1S/C14H25N3O3S/c1-11(13(18)19)16-5-7-17(8-6-16)14(20)15-10-12-4-2-3-9-21-12/h11-12H,2-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyLBHRXVBJQJMYKJ-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.07
Rot. Bonds4

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

2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 80609252) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID80609252
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCC2CCCCS2)CC1
InChIInChI=1S/C14H25N3O3S/c1-11(13(18)19)16-5-7-17(8-6-16)14(20)15-10-12-4-2-3-9-21-12/h11-12H,2-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyLBHRXVBJQJMYKJ-UHFFFAOYSA-N
XLogP1.07
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid (CID 80609252) is 2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)NCC2CCCCS2)CC1.
What is the InChIKey of 2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is LBHRXVBJQJMYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-11(13(18)19)16-5-7-17(8-6-16)14(20)15-10-12-4-2-3-9-21-12/h11-12H,2-10H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 315.44 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 80609252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).