N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide

C23H25N3O5S — CID 87642245

IUPACN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1cc2cc(OC3CCNCC3)ccc2o1
InChIInChI=1S/C23H25N3O5S/c27-22(25-11-12-29-17-3-1-15(2-4-17)23(32)26-28)21-14-16-13-19(5-6-20(16)31-21)30-18-7-9-24-10-8-18/h1-6,13-14,18,24,28H,7-12H2,(H,25,27)(H,26,32)
InChIKeyFURYSVZFNZGMIG-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.03
Rot. Bonds8

About N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide

N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide (PubChem CID 87642245) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide
PubChem CID87642245
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1cc2cc(OC3CCNCC3)ccc2o1
InChIInChI=1S/C23H25N3O5S/c27-22(25-11-12-29-17-3-1-15(2-4-17)23(32)26-28)21-14-16-13-19(5-6-20(16)31-21)30-18-7-9-24-10-8-18/h1-6,13-14,18,24,28H,7-12H2,(H,25,27)(H,26,32)
InChIKeyFURYSVZFNZGMIG-UHFFFAOYSA-N
XLogP3.03
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87641545
N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
CID 87640577
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide
CID 91404659
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-piperidin-4-yl-1-benzofuran-2-carboxamide
CID 58456844
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide
CID 87641499
5-bromo-N-(2-pyrrolidin-3-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119533543
N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 68734155
N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 68733651
4-[2-[[(E)-3-(1-benzofuran-2-yl)-4-cyclobutylbut-2-enoyl]amino]ethoxy]-N-hydroxybenzamide
CID 11464678
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide
CID 87641192
N-[2-[(4-propoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480810

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide (CID 87642245) is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide is O=C(NCCOc1ccc(C(=S)NO)cc1)c1cc2cc(OC3CCNCC3)ccc2o1.
What is the InChIKey of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide?
The InChIKey is FURYSVZFNZGMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c27-22(25-11-12-29-17-3-1-15(2-4-17)23(32)26-28)21-14-16-13-19(5-6-20(16)31-21)30-18-7-9-24-10-8-18/h1-6,13-14,18,24,28H,7-12H2,(H,25,27)(H,26,32).
What are the key properties of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide?
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87642245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).