1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine

C21H21N3S — CID 166378510

IUPAC1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine
SMILESCC(NCc1cccc(Cn2cccn2)c1)c1csc2ccccc12
InChIInChI=1S/C21H21N3S/c1-16(20-15-25-21-9-3-2-8-19(20)21)22-13-17-6-4-7-18(12-17)14-24-11-5-10-23-24/h2-12,15-16,22H,13-14H2,1H3
InChIKeyUGIVFYJQCLPRPU-UHFFFAOYSA-N
MW347.49 g/mol
LogP5.00
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine

1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine (PubChem CID 166378510) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine
PubChem CID166378510
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine
SMILESCC(NCc1cccc(Cn2cccn2)c1)c1csc2ccccc12
InChIInChI=1S/C21H21N3S/c1-16(20-15-25-21-9-3-2-8-19(20)21)22-13-17-6-4-7-18(12-17)14-24-11-5-10-23-24/h2-12,15-16,22H,13-14H2,1H3
InChIKeyUGIVFYJQCLPRPU-UHFFFAOYSA-N
XLogP5.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
CID 75382869
(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
CID 97031531
1-(1-benzothiophen-3-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
CID 167790798
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
6-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 133313975
1-amino-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119744676
N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine
CID 68818161
(2S)-2-amino-3,3-dimethyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119744700
1-(1-benzothiophen-3-yl)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]ethanamine
CID 166229376
2-(2-methoxyphenoxy)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55954266
2-amino-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pentanamide;hydrochloride
CID 119301023
(1R)-N-[(1-benzylpyrazol-4-yl)methyl]-1-naphthalen-1-ylethanamine
CID 31560301

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine (CID 166378510) is 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine is CC(NCc1cccc(Cn2cccn2)c1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine?
The InChIKey is UGIVFYJQCLPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-16(20-15-25-21-9-3-2-8-19(20)21)22-13-17-6-4-7-18(12-17)14-24-11-5-10-23-24/h2-12,15-16,22H,13-14H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine?
1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine has a molecular weight of 347.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 166378510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).