[6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine

C16H21N3S — CID 82545753

IUPAC[6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1ccc2c(c1)C(CN)N(CCc1nc(C)cs1)C2
InChIInChI=1S/C16H21N3S/c1-11-3-4-13-9-19(15(8-17)14(13)7-11)6-5-16-18-12(2)10-20-16/h3-4,7,10,15H,5-6,8-9,17H2,1-2H3
InChIKeyAUYYXGZTBIJTPU-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.82
Rot. Bonds4

About [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine

[6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 82545753) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID82545753
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name[6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1ccc2c(c1)C(CN)N(CCc1nc(C)cs1)C2
InChIInChI=1S/C16H21N3S/c1-11-3-4-13-9-19(15(8-17)14(13)7-11)6-5-16-18-12(2)10-20-16/h3-4,7,10,15H,5-6,8-9,17H2,1-2H3
InChIKeyAUYYXGZTBIJTPU-UHFFFAOYSA-N
XLogP2.82
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine (CID 82545753) is [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine is Cc1ccc2c(c1)C(CN)N(CCc1nc(C)cs1)C2.
What is the InChIKey of [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is AUYYXGZTBIJTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-11-3-4-13-9-19(15(8-17)14(13)7-11)6-5-16-18-12(2)10-20-16/h3-4,7,10,15H,5-6,8-9,17H2,1-2H3.
What are the key properties of [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine?
[6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 287.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 82545753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).