bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate

C46H50N8O5S2 — CID 70391917

IUPACbis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate
SMILESCCN(CC(O)COc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1)c1ccncc1.CCN(CC(O)COc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1)c1ccncc1.O
InChIInChI=1S/2C23H24N4O2S.H2O/c2*1-2-27(18-9-11-24-12-10-18)15-19(28)16-29-20-7-5-17(6-8-20)23-25-14-21(26-23)22-4-3-13-30-22;/h2*3-14,19,28H,2,15-16H2,1H3,(H,25,26);1H2
InChIKeyMJZFLETTWQPSIQ-UHFFFAOYSA-N
MW859.09 g/mol
LogP8.11
Rot. Bonds18

About bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate

bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate (PubChem CID 70391917) has the molecular formula C46H50N8O5S2 and a molecular weight of 859.09 g/mol. Its IUPAC name is bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate.

Molecular Properties

Compound Namebis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate
PubChem CID70391917
Molecular FormulaC46H50N8O5S2
Molecular Weight859.09 g/mol
Exact Mass858.33
IUPAC Namebis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate
SMILESCCN(CC(O)COc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1)c1ccncc1.CCN(CC(O)COc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1)c1ccncc1.O
InChIInChI=1S/2C23H24N4O2S.H2O/c2*1-2-27(18-9-11-24-12-10-18)15-19(28)16-29-20-7-5-17(6-8-20)23-25-14-21(26-23)22-4-3-13-30-22;/h2*3-14,19,28H,2,15-16H2,1H3,(H,25,26);1H2
InChIKeyMJZFLETTWQPSIQ-UHFFFAOYSA-N
XLogP8.11
TPSA180.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.09
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate?
The IUPAC name of bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate (CID 70391917) is bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate.
What is the SMILES notation for bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate?
The canonical SMILES for bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate is CCN(CC(O)COc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1)c1ccncc1.CCN(CC(O)COc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1)c1ccncc1.O.
What is the InChIKey of bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate?
The InChIKey is MJZFLETTWQPSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24N4O2S.H2O/c2*1-2-27(18-9-11-24-12-10-18)15-19(28)16-29-20-7-5-17(6-8-20)23-25-14-21(26-23)22-4-3-13-30-22;/h2*3-14,19,28H,2,15-16H2,1H3,(H,25,26);1H2.
What are the key properties of bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate?
bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate has a molecular weight of 859.09 g/mol, XLogP of 8.11, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[ethyl(pyridin-4-yl)amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol);hydrate is sourced from PubChem (CID 70391917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).