N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine

C20H27N3S — CID 166319676

IUPACN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
SMILESCC1CCCC(C)N1CCNc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C20H27N3S/c1-14-6-5-7-15(2)23(14)13-12-21-20-22-19-17-9-4-3-8-16(17)10-11-18(19)24-20/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,21,22)
InChIKeyNZGCZLQVJJXIRS-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.58
Rot. Bonds4

About N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine

N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine (PubChem CID 166319676) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
PubChem CID166319676
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
SMILESCC1CCCC(C)N1CCNc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C20H27N3S/c1-14-6-5-7-15(2)23(14)13-12-21-20-22-19-17-9-4-3-8-16(17)10-11-18(19)24-20/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,21,22)
InChIKeyNZGCZLQVJJXIRS-UHFFFAOYSA-N
XLogP4.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine?
The IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine (CID 166319676) is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine.
What is the SMILES notation for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine?
The canonical SMILES for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine is CC1CCCC(C)N1CCNc1nc2c(s1)CCc1ccccc1-2.
What is the InChIKey of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine?
The InChIKey is NZGCZLQVJJXIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c1-14-6-5-7-15(2)23(14)13-12-21-20-22-19-17-9-4-3-8-16(17)10-11-18(19)24-20/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,21,22).
What are the key properties of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine?
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine has a molecular weight of 341.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine is sourced from PubChem (CID 166319676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).