N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C25H32N4O2S — CID 40820882

IUPACN-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C25H32N4O2S/c1-15(2)21(26-23(31)25-12-17-8-18(13-25)10-19(9-17)14-25)22(30)27-24-29-28-20(32-24)11-16-6-4-3-5-7-16/h3-7,15,17-19,21H,8-14H2,1-2H3,(H,26,31)(H,27,29,30)/t17?,18?,19?,21-,25?/m1/s1
InChIKeyQHKTXFGTSXEKCX-YVXFQLMNSA-N
MW452.62 g/mol
LogP4.42
Rot. Bonds7

About N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 40820882) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID40820882
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C25H32N4O2S/c1-15(2)21(26-23(31)25-12-17-8-18(13-25)10-19(9-17)14-25)22(30)27-24-29-28-20(32-24)11-16-6-4-3-5-7-16/h3-7,15,17-19,21H,8-14H2,1-2H3,(H,26,31)(H,27,29,30)/t17?,18?,19?,21-,25?/m1/s1
InChIKeyQHKTXFGTSXEKCX-YVXFQLMNSA-N
XLogP4.42
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]adamantane-1-carboxamide
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2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 55978638
3-methyl-2-[(2-phenylacetyl)amino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55360781
N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 9483084
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
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CID 46522993
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 27335659
N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 5007630

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 40820882) is N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is QHKTXFGTSXEKCX-YVXFQLMNSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-15(2)21(26-23(31)25-12-17-8-18(13-25)10-19(9-17)14-25)22(30)27-24-29-28-20(32-24)11-16-6-4-3-5-7-16/h3-7,15,17-19,21H,8-14H2,1-2H3,(H,26,31)(H,27,29,30)/t17?,18?,19?,21-,25?/m1/s1.
What are the key properties of N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 40820882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).