N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H29N5O3S — CID 4811793

IUPACN-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29N5O3S/c32-22(27-24(33)28-26-12-18-9-19(13-26)11-20(10-18)14-26)16-35-25-30-29-23(21-7-4-8-34-21)31(25)15-17-5-2-1-3-6-17/h1-8,18-20H,9-16H2,(H2,27,28,32,33)
InChIKeyIDCRPSCKWHWMQA-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.47
Rot. Bonds7

About N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4811793) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4811793
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29N5O3S/c32-22(27-24(33)28-26-12-18-9-19(13-26)11-20(10-18)14-26)16-35-25-30-29-23(21-7-4-8-34-21)31(25)15-17-5-2-1-3-6-17/h1-8,18-20H,9-16H2,(H2,27,28,32,33)
InChIKeyIDCRPSCKWHWMQA-UHFFFAOYSA-N
XLogP4.47
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-adamantylcarbamoyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4811747
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 55384384
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 112805247
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2586119
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2586097
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
CID 31509597
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide
CID 55593218
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide
CID 55573476
1-(1-adamantyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4794744
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide
CID 8575349

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4811793) is N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IDCRPSCKWHWMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c32-22(27-24(33)28-26-12-18-9-19(13-26)11-20(10-18)14-26)16-35-25-30-29-23(21-7-4-8-34-21)31(25)15-17-5-2-1-3-6-17/h1-8,18-20H,9-16H2,(H2,27,28,32,33).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.62 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4811793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).