4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C27H40N4O3S — CID 166062812

IUPAC4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCC12CC3CC(C)(C1)CC(NC(=S)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
InChIInChI=1S/C27H40N4O3S/c1-25-13-19-14-26(2,16-25)18-27(15-19,17-25)30-24(35)29-21-10-8-20(9-11-21)23(33)28-12-6-4-3-5-7-22(32)31-34/h8-11,19,34H,3-7,12-18H2,1-2H3,(H,28,33)(H,31,32)(H2,29,30,35)
InChIKeyBOEXQYBFLUIJRB-UHFFFAOYSA-N
MW500.71 g/mol
LogP4.91
Rot. Bonds10

About 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 166062812) has the molecular formula C27H40N4O3S and a molecular weight of 500.71 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID166062812
Molecular FormulaC27H40N4O3S
Molecular Weight500.71 g/mol
Exact Mass500.28
IUPAC Name4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCC12CC3CC(C)(C1)CC(NC(=S)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
InChIInChI=1S/C27H40N4O3S/c1-25-13-19-14-26(2,16-25)18-27(15-19,17-25)30-24(35)29-21-10-8-20(9-11-21)23(33)28-12-6-4-3-5-7-22(32)31-34/h8-11,19,34H,3-7,12-18H2,1-2H3,(H,28,33)(H,31,32)(H2,29,30,35)
InChIKeyBOEXQYBFLUIJRB-UHFFFAOYSA-N
XLogP4.91
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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

4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800776
4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
CID 166062740
4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800933
1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea
CID 166594854
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide
CID 177382210
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
4-(4-chlorophenyl)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 10133172
N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
CID 177374283
(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide
CID 175948810
N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
CID 54791193

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 166062812) is 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is CC12CC3CC(C)(C1)CC(NC(=S)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(C3)C2.
What is the InChIKey of 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is BOEXQYBFLUIJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3S/c1-25-13-19-14-26(2,16-25)18-27(15-19,17-25)30-24(35)29-21-10-8-20(9-11-21)23(33)28-12-6-4-3-5-7-22(32)31-34/h8-11,19,34H,3-7,12-18H2,1-2H3,(H,28,33)(H,31,32)(H2,29,30,35).
What are the key properties of 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 500.71 g/mol, XLogP of 4.91, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 166062812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).