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'}

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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).