3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid

C14H21N3O3S — CID 61198108

IUPAC3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCN(Cc1ccsc1)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H21N3O3S/c1-15(10-12-3-9-21-11-12)14(20)17-7-5-16(6-8-17)4-2-13(18)19/h3,9,11H,2,4-8,10H2,1H3,(H,18,19)
InChIKeyRTEGXFFHXZBJQG-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.39
Rot. Bonds5

About 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid

3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 61198108) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid
PubChem CID61198108
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCN(Cc1ccsc1)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H21N3O3S/c1-15(10-12-3-9-21-11-12)14(20)17-7-5-16(6-8-17)4-2-13(18)19/h3,9,11H,2,4-8,10H2,1H3,(H,18,19)
InChIKeyRTEGXFFHXZBJQG-UHFFFAOYSA-N
XLogP1.39
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43528496
3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 61192445
3-[4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]piperazin-1-yl]propanoic acid
CID 61196920
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
N-methyl-2-piperazin-1-yl-N-(thiophen-3-ylmethyl)acetamide
CID 43162389
1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441613
3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737
3-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61435483
3-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 63137287

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid (CID 61198108) is 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid is CN(Cc1ccsc1)C(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is RTEGXFFHXZBJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-15(10-12-3-9-21-11-12)14(20)17-7-5-16(6-8-17)4-2-13(18)19/h3,9,11H,2,4-8,10H2,1H3,(H,18,19).
What are the key properties of 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid?
3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 311.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61198108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).