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

C17H22N2OS — CID 97322280

IUPAC(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCCc1nc(CN[C@@H](CC)c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C17H22N2OS/c1-3-15(18-10-14-11-21-17(4-2)19-14)12-5-6-16-13(9-12)7-8-20-16/h5-6,9,11,15,18H,3-4,7-8,10H2,1-2H3/t15-/m0/s1
InChIKeyXIHOGKHIUCXPKI-HNNXBMFYSA-N
MW302.44 g/mol
LogP3.88
Rot. Bonds6

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

(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine (PubChem CID 97322280) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine
PubChem CID97322280
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCCc1nc(CN[C@@H](CC)c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C17H22N2OS/c1-3-15(18-10-14-11-21-17(4-2)19-14)12-5-6-16-13(9-12)7-8-20-16/h5-6,9,11,15,18H,3-4,7-8,10H2,1-2H3/t15-/m0/s1
InChIKeyXIHOGKHIUCXPKI-HNNXBMFYSA-N
XLogP3.88
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The IUPAC name of (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine (CID 97322280) is (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine is CCc1nc(CN[C@@H](CC)c2ccc3c(c2)CCO3)cs1.
What is the InChIKey of (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The InChIKey is XIHOGKHIUCXPKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-15(18-10-14-11-21-17(4-2)19-14)12-5-6-16-13(9-12)7-8-20-16/h5-6,9,11,15,18H,3-4,7-8,10H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine?
(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine has a molecular weight of 302.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 97322280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).