N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine

C23H20N4S — CID 10110583

IUPACN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine
SMILESc1ccc2c(c1)sc1c(-c3ccc(CNCCc4ccncc4)cc3)n[nH]c12
InChIInChI=1S/C23H20N4S/c1-2-4-20-19(3-1)22-23(28-20)21(26-27-22)18-7-5-17(6-8-18)15-25-14-11-16-9-12-24-13-10-16/h1-10,12-13,25H,11,14-15H2,(H,26,27)
InChIKeySSKNNEOROQQVIS-UHFFFAOYSA-N
MW384.51 g/mol
LogP5.17
Rot. Bonds6

About N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine

N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine (PubChem CID 10110583) has the molecular formula C23H20N4S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine.

Molecular Properties

Compound NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine
PubChem CID10110583
Molecular FormulaC23H20N4S
Molecular Weight384.51 g/mol
Exact Mass384.14
IUPAC NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine
SMILESc1ccc2c(c1)sc1c(-c3ccc(CNCCc4ccncc4)cc3)n[nH]c12
InChIInChI=1S/C23H20N4S/c1-2-4-20-19(3-1)22-23(28-20)21(26-27-22)18-7-5-17(6-8-18)15-25-14-11-16-9-12-24-13-10-16/h1-10,12-13,25H,11,14-15H2,(H,26,27)
InChIKeySSKNNEOROQQVIS-UHFFFAOYSA-N
XLogP5.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine?
The IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine (CID 10110583) is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine.
What is the SMILES notation for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine?
The canonical SMILES for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine is c1ccc2c(c1)sc1c(-c3ccc(CNCCc4ccncc4)cc3)n[nH]c12.
What is the InChIKey of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine?
The InChIKey is SSKNNEOROQQVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4S/c1-2-4-20-19(3-1)22-23(28-20)21(26-27-22)18-7-5-17(6-8-18)15-25-14-11-16-9-12-24-13-10-16/h1-10,12-13,25H,11,14-15H2,(H,26,27).
What are the key properties of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine?
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine has a molecular weight of 384.51 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine is sourced from PubChem (CID 10110583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).