4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline

C25H27N5S — CID 168965296

IUPAC4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline
SMILESCNSCCNc1ccc(Cc2ccccc2)cc1-c1ccn(Cc2cccnc2)n1
InChIInChI=1S/C25H27N5S/c1-26-31-15-13-28-24-10-9-21(16-20-6-3-2-4-7-20)17-23(24)25-11-14-30(29-25)19-22-8-5-12-27-18-22/h2-12,14,17-18,26,28H,13,15-16,19H2,1H3
InChIKeyKHPIYOOSLLBYBZ-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.86
Rot. Bonds10

About 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline

4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline (PubChem CID 168965296) has the molecular formula C25H27N5S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline.

Molecular Properties

Compound Name4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline
PubChem CID168965296
Molecular FormulaC25H27N5S
Molecular Weight429.59 g/mol
Exact Mass429.20
IUPAC Name4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline
SMILESCNSCCNc1ccc(Cc2ccccc2)cc1-c1ccn(Cc2cccnc2)n1
InChIInChI=1S/C25H27N5S/c1-26-31-15-13-28-24-10-9-21(16-20-6-3-2-4-7-20)17-23(24)25-11-14-30(29-25)19-22-8-5-12-27-18-22/h2-12,14,17-18,26,28H,13,15-16,19H2,1H3
InChIKeyKHPIYOOSLLBYBZ-UHFFFAOYSA-N
XLogP4.86
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid
CID 169043322
3-(methylsulfamoyl)-N-[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]propanamide
CID 169043428
3-(1-benzylpyrazol-3-yl)pyridine
CID 99964671
2-[3-phenyl-5-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]acetic acid
CID 168965601
2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal
CID 170003197
4-methoxy-2-[3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]pyrimidine
CID 28664911
2-(1-benzylpyrazol-3-yl)pyridine
CID 71374413
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
2-methyl-5-(pyridin-3-ylmethyl)aniline
CID 104736835
3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyridine
CID 99964672
1-(5-methyl-1,2-oxazol-3-yl)-3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]urea
CID 51102289
4-methyl-2-[1-[(4-pyrazol-1-ylphenyl)methyl]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 24956493

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline?
The IUPAC name of 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline (CID 168965296) is 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline.
What is the SMILES notation for 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline?
The canonical SMILES for 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline is CNSCCNc1ccc(Cc2ccccc2)cc1-c1ccn(Cc2cccnc2)n1.
What is the InChIKey of 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline?
The InChIKey is KHPIYOOSLLBYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5S/c1-26-31-15-13-28-24-10-9-21(16-20-6-3-2-4-7-20)17-23(24)25-11-14-30(29-25)19-22-8-5-12-27-18-22/h2-12,14,17-18,26,28H,13,15-16,19H2,1H3.
What are the key properties of 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline?
4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline has a molecular weight of 429.59 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline is sourced from PubChem (CID 168965296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).