N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide

C24H26N2O6S — CID 87640577

IUPACN-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
SMILESC[C@H](CNC(=O)c1cc2cc(OC3CCOCC3)ccc2o1)Oc1ccc(C(=S)NO)cc1
InChIInChI=1S/C24H26N2O6S/c1-15(30-18-4-2-16(3-5-18)24(33)26-28)14-25-23(27)22-13-17-12-20(6-7-21(17)32-22)31-19-8-10-29-11-9-19/h2-7,12-13,15,19,28H,8-11,14H2,1H3,(H,25,27)(H,26,33)/t15-/m1/s1
InChIKeyWPVHSFOZDDNMGH-OAHLLOKOSA-N
MW470.55 g/mol
LogP3.84
Rot. Bonds8

About N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide

N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide (PubChem CID 87640577) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
PubChem CID87640577
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC NameN-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
SMILESC[C@H](CNC(=O)c1cc2cc(OC3CCOCC3)ccc2o1)Oc1ccc(C(=S)NO)cc1
InChIInChI=1S/C24H26N2O6S/c1-15(30-18-4-2-16(3-5-18)24(33)26-28)14-25-23(27)22-13-17-12-20(6-7-21(17)32-22)31-19-8-10-29-11-9-19/h2-7,12-13,15,19,28H,8-11,14H2,1H3,(H,25,27)(H,26,33)/t15-/m1/s1
InChIKeyWPVHSFOZDDNMGH-OAHLLOKOSA-N
XLogP3.84
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide
CID 87642245
5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87641545
N-[2-(methylamino)propyl]-4-(oxan-4-yloxy)benzamide
CID 120827577
N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide
CID 146520382
1-[5-[(2S)-1-(ethylamino)propan-2-yl]oxy-1-benzofuran-2-yl]ethanone
CID 142327542
N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
CID 11686423
5-amino-N-[(2S)-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 107211116
5-amino-N-(2,3-dimethylbutyl)-1-benzofuran-2-carboxamide
CID 64571210
5-amino-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102903170
N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
CID 114296664
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide
CID 91404659
5-bromo-N-[2-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 120830399

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide (CID 87640577) is N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide is C[C@H](CNC(=O)c1cc2cc(OC3CCOCC3)ccc2o1)Oc1ccc(C(=S)NO)cc1.
What is the InChIKey of N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide?
The InChIKey is WPVHSFOZDDNMGH-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-15(30-18-4-2-16(3-5-18)24(33)26-28)14-25-23(27)22-13-17-12-20(6-7-21(17)32-22)31-19-8-10-29-11-9-19/h2-7,12-13,15,19,28H,8-11,14H2,1H3,(H,25,27)(H,26,33)/t15-/m1/s1.
What are the key properties of N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide?
N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87640577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).