N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid

C32H35NO6S — CID 145061253

IUPACN-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid
SMILESCCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccsc2)cc1)C(O)(O)c1ccccc1.O=CO
InChIInChI=1S/C31H33NO4S.CH2O2/c1-2-3-4-10-20-36-29-14-9-8-11-26(29)22-32(31(34,35)28-12-6-5-7-13-28)30(33)25-17-15-24(16-18-25)27-19-21-37-23-27;2-1-3/h5-9,11-19,21,23,34-35H,2-4,10,20,22H2,1H3;1H,(H,2,3)
InChIKeyHHUYNHNDHNNRJG-UHFFFAOYSA-N
MW561.70 g/mol
LogP6.51
Rot. Bonds12

About N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid

N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid (PubChem CID 145061253) has the molecular formula C32H35NO6S and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid.

Molecular Properties

Compound NameN-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid
PubChem CID145061253
Molecular FormulaC32H35NO6S
Molecular Weight561.70 g/mol
Exact Mass561.22
IUPAC NameN-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid
SMILESCCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccsc2)cc1)C(O)(O)c1ccccc1.O=CO
InChIInChI=1S/C31H33NO4S.CH2O2/c1-2-3-4-10-20-36-29-14-9-8-11-26(29)22-32(31(34,35)28-12-6-5-7-13-28)30(33)25-17-15-24(16-18-25)27-19-21-37-23-27;2-1-3/h5-9,11-19,21,23,34-35H,2-4,10,20,22H2,1H3;1H,(H,2,3)
InChIKeyHHUYNHNDHNNRJG-UHFFFAOYSA-N
XLogP6.51
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[dihydroxy(phenyl)methyl]-4-(furan-3-yl)-N-[(2-hexoxyphenyl)methyl]benzamide;N-hydroxyformamide
CID 145060891
4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide
CID 145060771
6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 86281823
6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 130304089
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 145060810
N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide
CID 145060870
N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide
CID 145060429
N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide
CID 145061262
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide
CID 145060556
1-ethyl-2-heptoxybenzene
CID 22723794
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 86281167
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 145060609

Frequently Asked Questions

What is the IUPAC name of N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid?
The IUPAC name of N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid (CID 145061253) is N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid.
What is the SMILES notation for N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid?
The canonical SMILES for N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid is CCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccsc2)cc1)C(O)(O)c1ccccc1.O=CO.
What is the InChIKey of N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid?
The InChIKey is HHUYNHNDHNNRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4S.CH2O2/c1-2-3-4-10-20-36-29-14-9-8-11-26(29)22-32(31(34,35)28-12-6-5-7-13-28)30(33)25-17-15-24(16-18-25)27-19-21-37-23-27;2-1-3/h5-9,11-19,21,23,34-35H,2-4,10,20,22H2,1H3;1H,(H,2,3).
What are the key properties of N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid?
N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid has a molecular weight of 561.70 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid is sourced from PubChem (CID 145061253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).