(3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine

C21H22N2OS — CID 97065377

IUPAC(3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine
SMILESCc1nc(Cc2ccccc2)sc1[C@H](C)N[C@H]1COc2ccccc21
InChIInChI=1S/C21H22N2OS/c1-14(22-18-13-24-19-11-7-6-10-17(18)19)21-15(2)23-20(25-21)12-16-8-4-3-5-9-16/h3-11,14,18,22H,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyOYTOMXNSICLWAG-KSSFIOAISA-N
MW350.49 g/mol
LogP4.83
Rot. Bonds5

About (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine

(3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 97065377) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine
PubChem CID97065377
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name(3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine
SMILESCc1nc(Cc2ccccc2)sc1[C@H](C)N[C@H]1COc2ccccc21
InChIInChI=1S/C21H22N2OS/c1-14(22-18-13-24-19-11-7-6-10-17(18)19)21-15(2)23-20(25-21)12-16-8-4-3-5-9-16/h3-11,14,18,22H,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyOYTOMXNSICLWAG-KSSFIOAISA-N
XLogP4.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine (CID 97065377) is (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine is Cc1nc(Cc2ccccc2)sc1[C@H](C)N[C@H]1COc2ccccc21.
What is the InChIKey of (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is OYTOMXNSICLWAG-KSSFIOAISA-N. The full InChI is InChI=1S/C21H22N2OS/c1-14(22-18-13-24-19-11-7-6-10-17(18)19)21-15(2)23-20(25-21)12-16-8-4-3-5-9-16/h3-11,14,18,22H,12-13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine?
(3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 350.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 97065377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).