4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid

C20H29N3O2S — CID 89103966

IUPAC4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid
SMILESNC(=S)CCc1ccc(N2CCC(C3CCN(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C20H29N3O2S/c21-19(26)6-3-15-1-4-18(5-2-15)22-11-7-16(8-12-22)17-9-13-23(14-10-17)20(24)25/h1-2,4-5,16-17H,3,6-14H2,(H2,21,26)(H,24,25)
InChIKeyWTPBWQKAIPOVMY-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.51
Rot. Bonds5

About 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid

4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 89103966) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid
PubChem CID89103966
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid
SMILESNC(=S)CCc1ccc(N2CCC(C3CCN(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C20H29N3O2S/c21-19(26)6-3-15-1-4-18(5-2-15)22-11-7-16(8-12-22)17-9-13-23(14-10-17)20(24)25/h1-2,4-5,16-17H,3,6-14H2,(H2,21,26)(H,24,25)
InChIKeyWTPBWQKAIPOVMY-UHFFFAOYSA-N
XLogP3.51
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-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

4-[1-[4-(2-amino-2-oxoethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid
CID 70922477
4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid
CID 90897710
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
5-(4-morpholin-4-ylphenyl)pentanamide
CID 155168497
1-[4-(2-aminoethyl)phenyl]piperidin-4-ol
CID 83822441
N-cyclopropyl-3-(4-morpholin-4-ylphenyl)propanamide
CID 110647271
ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 42425569
3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid
CID 115341063
1-[2-(4-morpholin-4-ylphenyl)acetyl]piperidine-4-carboxamide
CID 110675153
4-(4-propylphenyl)piperidine-1-carboxylic acid
CID 90967974
2-amino-5-(4-cyclopropylpiperidin-1-yl)benzamide
CID 153382110
2-[1-(4-aminophenyl)piperidin-4-yl]cyclopropane-1-carboxylic acid
CID 90105202

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid (CID 89103966) is 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid is NC(=S)CCc1ccc(N2CCC(C3CCN(C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is WTPBWQKAIPOVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c21-19(26)6-3-15-1-4-18(5-2-15)22-11-7-16(8-12-22)17-9-13-23(14-10-17)20(24)25/h1-2,4-5,16-17H,3,6-14H2,(H2,21,26)(H,24,25).
What are the key properties of 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid?
4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 375.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3-amino-3-sulfanylidenepropyl)phenyl]piperidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 89103966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).