N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C26H36N4OS — CID 41048642

IUPACN-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCC[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1
InChIInChI=1S/C26H36N4OS/c1-3-18(2)32-25-29-28-23(30(25)10-9-19-7-5-4-6-8-19)17-27-24(31)26-14-20-11-21(15-26)13-22(12-20)16-26/h4-8,18,20-22H,3,9-17H2,1-2H3,(H,27,31)/t18-,20?,21?,22?,26?/m0/s1
InChIKeyLKCDBNRTYPUXKR-FJDLLSKQSA-N
MW452.67 g/mol
LogP5.24
Rot. Bonds9

About N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 41048642) has the molecular formula C26H36N4OS and a molecular weight of 452.67 g/mol. Its IUPAC name is N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID41048642
Molecular FormulaC26H36N4OS
Molecular Weight452.67 g/mol
Exact Mass452.26
IUPAC NameN-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCC[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1
InChIInChI=1S/C26H36N4OS/c1-3-18(2)32-25-29-28-23(30(25)10-9-19-7-5-4-6-8-19)17-27-24(31)26-14-20-11-21(15-26)13-22(12-20)16-26/h4-8,18,20-22H,3,9-17H2,1-2H3,(H,27,31)/t18-,20?,21?,22?,26?/m0/s1
InChIKeyLKCDBNRTYPUXKR-FJDLLSKQSA-N
XLogP5.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23993215
N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4656743
N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199172
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481
N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 18553362
N-[[4-(2-methoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4188215
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199182
N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 23903977
N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5192193
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23770485
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 5052338

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 41048642) is N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is CC[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1.
What is the InChIKey of N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is LKCDBNRTYPUXKR-FJDLLSKQSA-N. The full InChI is InChI=1S/C26H36N4OS/c1-3-18(2)32-25-29-28-23(30(25)10-9-19-7-5-4-6-8-19)17-27-24(31)26-14-20-11-21(15-26)13-22(12-20)16-26/h4-8,18,20-22H,3,9-17H2,1-2H3,(H,27,31)/t18-,20?,21?,22?,26?/m0/s1.
What are the key properties of N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 452.67 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 41048642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).