2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine

C20H28N2S — CID 82066944

IUPAC2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(N)Cc2nc3c(s2)CC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C20H28N2S/c1-13-5-7-14(8-6-13)16(21)12-19-22-17-10-9-15(20(2,3)4)11-18(17)23-19/h5-8,15-16H,9-12,21H2,1-4H3
InChIKeyMZDBUZAHUYZOMB-UHFFFAOYSA-N
MW328.52 g/mol
LogP4.85
Rot. Bonds3

About 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine

2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine (PubChem CID 82066944) has the molecular formula C20H28N2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine
PubChem CID82066944
Molecular FormulaC20H28N2S
Molecular Weight328.52 g/mol
Exact Mass328.20
IUPAC Name2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(N)Cc2nc3c(s2)CC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C20H28N2S/c1-13-5-7-14(8-6-13)16(21)12-19-22-17-10-9-15(20(2,3)4)11-18(17)23-19/h5-8,15-16H,9-12,21H2,1-4H3
InChIKeyMZDBUZAHUYZOMB-UHFFFAOYSA-N
XLogP4.85
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine?
The IUPAC name of 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine (CID 82066944) is 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine?
The canonical SMILES for 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine is Cc1ccc(C(N)Cc2nc3c(s2)CC(C(C)(C)C)CC3)cc1.
What is the InChIKey of 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine?
The InChIKey is MZDBUZAHUYZOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-13-5-7-14(8-6-13)16(21)12-19-22-17-10-9-15(20(2,3)4)11-18(17)23-19/h5-8,15-16H,9-12,21H2,1-4H3.
What are the key properties of 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine?
2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine has a molecular weight of 328.52 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 82066944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).