1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine

C16H20N4S — CID 115990314

IUPAC1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine
SMILESCCc1nn(C)cc1CC(NC)c1nc2ccccc2s1
InChIInChI=1S/C16H20N4S/c1-4-12-11(10-20(3)19-12)9-14(17-2)16-18-13-7-5-6-8-15(13)21-16/h5-8,10,14,17H,4,9H2,1-3H3
InChIKeyHTVXEWQFNCNMJQ-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.10
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine

1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine (PubChem CID 115990314) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine
PubChem CID115990314
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine
SMILESCCc1nn(C)cc1CC(NC)c1nc2ccccc2s1
InChIInChI=1S/C16H20N4S/c1-4-12-11(10-20(3)19-12)9-14(17-2)16-18-13-7-5-6-8-15(13)21-16/h5-8,10,14,17H,4,9H2,1-3H3
InChIKeyHTVXEWQFNCNMJQ-UHFFFAOYSA-N
XLogP3.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 43314691
1-(1,3-benzothiazol-2-yl)-N-methyl-2-(3-methylimidazol-4-yl)ethanamine
CID 66118071
1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine
CID 43314686
2-(1,3-benzothiazol-2-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 102804188
1-(1,3-benzothiazol-2-yl)-2-(3-bromothiophen-2-yl)-N-methylethanamine
CID 115380744
1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 43314741
1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 105407858
1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 102812738
1-(1,3-benzothiazol-2-yl)-N-ethyl-3-methylpentan-1-amine
CID 43314724
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1H-benzimidazol-2-amine
CID 112550005
1-(1,3-benzothiazol-2-yl)-N-ethyl-2-pyridin-3-ylethanamine
CID 43314737
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine (CID 115990314) is 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine is CCc1nn(C)cc1CC(NC)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine?
The InChIKey is HTVXEWQFNCNMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-4-12-11(10-20(3)19-12)9-14(17-2)16-18-13-7-5-6-8-15(13)21-16/h5-8,10,14,17H,4,9H2,1-3H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine?
1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine has a molecular weight of 300.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 115990314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).