N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide

C21H30N4S3 — CID 87569578

IUPACN-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide
SMILESCC(CCN)N1CCC(N(Cc2ccsc2)C(=S)CSc2ccncc2)CC1
InChIInChI=1S/C21H30N4S3/c1-17(2-8-22)24-11-5-19(6-12-24)25(14-18-7-13-27-15-18)21(26)16-28-20-3-9-23-10-4-20/h3-4,7,9-10,13,15,17,19H,2,5-6,8,11-12,14,16,22H2,1H3
InChIKeyQLMWRTARDJYCRM-UHFFFAOYSA-N
MW434.70 g/mol
LogP4.27
Rot. Bonds9

About N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide

N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide (PubChem CID 87569578) has the molecular formula C21H30N4S3 and a molecular weight of 434.70 g/mol. Its IUPAC name is N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide.

Molecular Properties

Compound NameN-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide
PubChem CID87569578
Molecular FormulaC21H30N4S3
Molecular Weight434.70 g/mol
Exact Mass434.16
IUPAC NameN-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide
SMILESCC(CCN)N1CCC(N(Cc2ccsc2)C(=S)CSc2ccncc2)CC1
InChIInChI=1S/C21H30N4S3/c1-17(2-8-22)24-11-5-19(6-12-24)25(14-18-7-13-27-15-18)21(26)16-28-20-3-9-23-10-4-20/h3-4,7,9-10,13,15,17,19H,2,5-6,8,11-12,14,16,22H2,1H3
InChIKeyQLMWRTARDJYCRM-UHFFFAOYSA-N
XLogP4.27
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide 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

N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-3-pyridin-4-yl-N-(thiophen-3-ylmethyl)propanamide
CID 68774075
N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-3-cyclohexyl-N-(thiophen-3-ylmethyl)propanamide
CID 68774007
4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide
CID 68970752
2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 140535015
1-[(2R)-4-aminobutan-2-yl]-N-(thiophen-3-ylmethyl)piperidin-4-amine;hydrochloride
CID 71743675
2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide
CID 68974012
3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide
CID 140534991
4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid
CID 68773466
3-N-cyclopropyl-3-N-(thiophen-3-ylmethyl)butane-1,3-diamine
CID 61433840
N-[(3R)-3-[4-[acetyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
CID 15941085
2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 140534996
2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 73201633

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide?
The IUPAC name of N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide (CID 87569578) is N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide.
What is the SMILES notation for N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide?
The canonical SMILES for N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide is CC(CCN)N1CCC(N(Cc2ccsc2)C(=S)CSc2ccncc2)CC1.
What is the InChIKey of N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide?
The InChIKey is QLMWRTARDJYCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S3/c1-17(2-8-22)24-11-5-19(6-12-24)25(14-18-7-13-27-15-18)21(26)16-28-20-3-9-23-10-4-20/h3-4,7,9-10,13,15,17,19H,2,5-6,8,11-12,14,16,22H2,1H3.
What are the key properties of N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide?
N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide has a molecular weight of 434.70 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide is sourced from PubChem (CID 87569578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).