N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

C15H21N3S — CID 105114281

IUPACN-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESCNC(Cc1cnn(C)c1)C1CCCc2sccc21
InChIInChI=1S/C15H21N3S/c1-16-14(8-11-9-17-18(2)10-11)12-4-3-5-15-13(12)6-7-19-15/h6-7,9-10,12,14,16H,3-5,8H2,1-2H3
InChIKeyBVJDRTHQVRSKDY-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.73
Rot. Bonds4

About N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (PubChem CID 105114281) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
PubChem CID105114281
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESCNC(Cc1cnn(C)c1)C1CCCc2sccc21
InChIInChI=1S/C15H21N3S/c1-16-14(8-11-9-17-18(2)10-11)12-4-3-5-15-13(12)6-7-19-15/h6-7,9-10,12,14,16H,3-5,8H2,1-2H3
InChIKeyBVJDRTHQVRSKDY-UHFFFAOYSA-N
XLogP2.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105162683
N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105160517
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105171873
1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 80602955
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentan-1-amine
CID 105125750
2-(2,5-dichlorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105151512
[2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]hydrazine
CID 105283115
[2-(2-methyl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]hydrazine
CID 105316509
N-methyl-1-(1-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 103134698
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-en-1-amine
CID 105153267
N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)ethanamine
CID 123902681
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 79973825

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The IUPAC name of N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (CID 105114281) is N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The canonical SMILES for N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is CNC(Cc1cnn(C)c1)C1CCCc2sccc21.
What is the InChIKey of N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The InChIKey is BVJDRTHQVRSKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-16-14(8-11-9-17-18(2)10-11)12-4-3-5-15-13(12)6-7-19-15/h6-7,9-10,12,14,16H,3-5,8H2,1-2H3.
What are the key properties of N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine has a molecular weight of 275.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is sourced from PubChem (CID 105114281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).