1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

C15H22N4S — CID 115990371

IUPAC1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESCCc1nn(C)cc1C(NC)c1nc2c(s1)CCCC2
InChIInChI=1S/C15H22N4S/c1-4-11-10(9-19(3)18-11)14(16-2)15-17-12-7-5-6-8-13(12)20-15/h9,14,16H,4-8H2,1-3H3
InChIKeyOVNDXFKXSKVPIK-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.63
Rot. Bonds4

About 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (PubChem CID 115990371) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
PubChem CID115990371
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESCCc1nn(C)cc1C(NC)c1nc2c(s1)CCCC2
InChIInChI=1S/C15H22N4S/c1-4-11-10(9-19(3)18-11)14(16-2)15-17-12-7-5-6-8-13(12)20-15/h9,14,16H,4-8H2,1-3H3
InChIKeyOVNDXFKXSKVPIK-UHFFFAOYSA-N
XLogP2.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (CID 115990371) is 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is CCc1nn(C)cc1C(NC)c1nc2c(s1)CCCC2.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The InChIKey is OVNDXFKXSKVPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-4-11-10(9-19(3)18-11)14(16-2)15-17-12-7-5-6-8-13(12)20-15/h9,14,16H,4-8H2,1-3H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine has a molecular weight of 290.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is sourced from PubChem (CID 115990371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).