1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol

C20H25N3O2S — CID 12521601

IUPAC1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)22-11-15(24)13-25-16-8-6-14(7-9-16)19-21-12-17(23-19)18-5-4-10-26-18/h4-10,12,15,22,24H,11,13H2,1-3H3,(H,21,23)
InChIKeyNNIJRQRELAVKTJ-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.93
Rot. Bonds7

About 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol

1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol (PubChem CID 12521601) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol
PubChem CID12521601
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)22-11-15(24)13-25-16-8-6-14(7-9-16)19-21-12-17(23-19)18-5-4-10-26-18/h4-10,12,15,22,24H,11,13H2,1-3H3,(H,21,23)
InChIKeyNNIJRQRELAVKTJ-UHFFFAOYSA-N
XLogP3.93
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol (CID 12521601) is 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol is CC(C)(C)NCC(O)COc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1.
What is the InChIKey of 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol?
The InChIKey is NNIJRQRELAVKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-20(2,3)22-11-15(24)13-25-16-8-6-14(7-9-16)19-21-12-17(23-19)18-5-4-10-26-18/h4-10,12,15,22,24H,11,13H2,1-3H3,(H,21,23).
What are the key properties of 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol?
1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol has a molecular weight of 371.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 12521601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).