(5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

C26H28N4O — CID 98370900

IUPAC(5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(N(Cc1ccccc1)c1ccccc1)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C26H28N4O/c31-24(29(23-9-5-2-6-10-23)16-20-7-3-1-4-8-20)25-12-21-11-22(13-25)15-26(14-21,17-25)30-19-27-18-28-30/h1-10,18-19,21-22H,11-17H2/t21-,22-,25?,26?/m0/s1
InChIKeyDNYUJLWTCIEYGH-FPMFRTRJSA-N
MW412.54 g/mol
LogP4.81
Rot. Bonds5

About (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

(5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 98370900) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID98370900
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name(5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(N(Cc1ccccc1)c1ccccc1)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C26H28N4O/c31-24(29(23-9-5-2-6-10-23)16-20-7-3-1-4-8-20)25-12-21-11-22(13-25)15-26(14-21,17-25)30-19-27-18-28-30/h1-10,18-19,21-22H,11-17H2/t21-,22-,25?,26?/m0/s1
InChIKeyDNYUJLWTCIEYGH-FPMFRTRJSA-N
XLogP4.81
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroindol-1-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
CID 11838244
N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19579722
(5S,7R)-N-(2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19577774
(5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98311026
(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98123993
N-(2,3-dihydro-1H-inden-5-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4140666
(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 156599934
methyl 3-[[(5S,7R)-3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 1017842
3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide
CID 74246549
N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 45238980
(5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98267217
(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98370849

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 98370900) is (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(N(Cc1ccccc1)c1ccccc1)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is DNYUJLWTCIEYGH-FPMFRTRJSA-N. The full InChI is InChI=1S/C26H28N4O/c31-24(29(23-9-5-2-6-10-23)16-20-7-3-1-4-8-20)25-12-21-11-22(13-25)15-26(14-21,17-25)30-19-27-18-28-30/h1-10,18-19,21-22H,11-17H2/t21-,22-,25?,26?/m0/s1.
What are the key properties of (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 98370900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).