1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

C12H21N3O3S — CID 123306117

IUPAC1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCSN1CCN(C(=O)N2CCCC(C(=O)O)C2)CC1
InChIInChI=1S/C12H21N3O3S/c1-19-15-7-5-13(6-8-15)12(18)14-4-2-3-10(9-14)11(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyCKTCBCHWOJPWLA-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.80
Rot. Bonds2

About 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 123306117) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID123306117
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCSN1CCN(C(=O)N2CCCC(C(=O)O)C2)CC1
InChIInChI=1S/C12H21N3O3S/c1-19-15-7-5-13(6-8-15)12(18)14-4-2-3-10(9-14)11(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyCKTCBCHWOJPWLA-UHFFFAOYSA-N
XLogP0.80
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
1-methylsulfanylpiperidine-3-carboxylic acid
CID 134268162
1-(4-methylazepane-1-carbonyl)piperidine-3-carboxylic acid
CID 63627410
(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81123191
1-[4-(dimethylamino)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 43586350
(3S)-1-(4-aminopiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81125729
(3R)-1-(3,4-dihydroxypyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 106670650
(3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid
CID 81126775
1-[4-(cyclopropylmethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid
CID 61442764
(3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid
CID 81125571
(3R)-1-(4-methoxycarbonylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81127706
1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63030858

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (CID 123306117) is 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is CSN1CCN(C(=O)N2CCCC(C(=O)O)C2)CC1.
What is the InChIKey of 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is CKTCBCHWOJPWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-19-15-7-5-13(6-8-15)12(18)14-4-2-3-10(9-14)11(16)17/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 123306117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).