N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide

C24H28N4O2S — CID 55651104

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
SMILESCC1CC1C(=O)Nc1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1
InChIInChI=1S/C24H28N4O2S/c1-13-5-19(13)21(30)25-18-4-2-3-17(9-18)20(29)26-23-28-27-22(31-23)24-10-14-6-15(11-24)8-16(7-14)12-24/h2-4,9,13-16,19H,5-8,10-12H2,1H3,(H,25,30)(H,26,28,29)
InChIKeyJZHWOHRVTXSXOB-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.85
Rot. Bonds5

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (PubChem CID 55651104) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
PubChem CID55651104
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
SMILESCC1CC1C(=O)Nc1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1
InChIInChI=1S/C24H28N4O2S/c1-13-5-19(13)21(30)25-18-4-2-3-17(9-18)20(29)26-23-28-27-22(31-23)24-10-14-6-15(11-24)8-16(7-14)12-24/h2-4,9,13-16,19H,5-8,10-12H2,1H3,(H,25,30)(H,26,28,29)
InChIKeyJZHWOHRVTXSXOB-UHFFFAOYSA-N
XLogP4.85
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide
CID 4147908
trans-(1R,2R)-N-(3-acetylphenyl)-2-methylcyclopropane-1-carboxamide
CID 2111342
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55651503
dimethyl 5-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55667093
5-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]benzoyl]amino]pyridine-2-carboxamide
CID 99597712
N-[3-(methanesulfonamido)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 42959478
N-(2-fluorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 39889326
N-[3-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 46450403
1-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 97023036
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 52893396
1-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 71941988
N-cyclooctyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 39896916

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (CID 55651104) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is CC1CC1C(=O)Nc1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The InChIKey is JZHWOHRVTXSXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-13-5-19(13)21(30)25-18-4-2-3-17(9-18)20(29)26-23-28-27-22(31-23)24-10-14-6-15(11-24)8-16(7-14)12-24/h2-4,9,13-16,19H,5-8,10-12H2,1H3,(H,25,30)(H,26,28,29).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide has a molecular weight of 436.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 55651104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).