1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine

C16H19N3OS — CID 64626414

IUPAC1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1cc(C)nn1C)c1cc2ccccc2o1
InChIInChI=1S/C16H19N3OS/c1-11-8-16(19(3)18-11)21-10-13(17-2)15-9-12-6-4-5-7-14(12)20-15/h4-9,13,17H,10H2,1-3H3
InChIKeyYEVPUMUGGIELOC-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.53
Rot. Bonds5

About 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine

1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine (PubChem CID 64626414) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine
PubChem CID64626414
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1cc(C)nn1C)c1cc2ccccc2o1
InChIInChI=1S/C16H19N3OS/c1-11-8-16(19(3)18-11)21-10-13(17-2)15-9-12-6-4-5-7-14(12)20-15/h4-9,13,17H,10H2,1-3H3
InChIKeyYEVPUMUGGIELOC-UHFFFAOYSA-N
XLogP3.53
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzofuran-2-yl)-N-methyl-2-(2-methylfuran-3-yl)sulfanylethanamine
CID 107784125
1-(1-benzofuran-2-yl)-1-(2,5-dimethylpyrazol-3-yl)-N-methylmethanamine
CID 105184868
1-(1-benzofuran-2-yl)-2-ethylsulfanyl-N-methylethanamine
CID 64615500
1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine
CID 64631060
1-(1-benzofuran-2-yl)-2-benzylsulfanyl-N-methylethanamine
CID 64621206
1-(1-benzofuran-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82876336
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(methylamino)propanenitrile
CID 62403772
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-naphthalen-1-ylethanamine
CID 64633207
1-(1-benzofuran-2-yl)-N-methyl-2-phenylethanamine
CID 61064024
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-phenylpropanehydrazide
CID 64559984
1-(1-benzofuran-2-yl)-4-methoxy-N-methylbutan-1-amine
CID 115608859
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 64634610

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine (CID 64626414) is 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine is CNC(CSc1cc(C)nn1C)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine?
The InChIKey is YEVPUMUGGIELOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-8-16(19(3)18-11)21-10-13(17-2)15-9-12-6-4-5-7-14(12)20-15/h4-9,13,17H,10H2,1-3H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine?
1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine has a molecular weight of 301.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 64626414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).