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

C26H33N5O2S — CID 43026115

IUPACN-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33N5O2S/c1-16(23(32)27-24(33)28-26-12-18-9-19(13-26)11-20(10-18)14-26)34-25-30-29-22(21-7-8-21)31(25)15-17-5-3-2-4-6-17/h2-6,16,18-21H,7-15H2,1H3,(H2,27,28,32,33)
InChIKeyQSGRXGRKPYLMAT-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.48
Rot. Bonds7

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

N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 43026115) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID43026115
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC NameN-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33N5O2S/c1-16(23(32)27-24(33)28-26-12-18-9-19(13-26)11-20(10-18)14-26)34-25-30-29-22(21-7-8-21)31(25)15-17-5-3-2-4-6-17/h2-6,16,18-21H,7-15H2,1H3,(H2,27,28,32,33)
InChIKeyQSGRXGRKPYLMAT-UHFFFAOYSA-N
XLogP4.48
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738
N'-[(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8950295
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7989170
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41291435
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7988969
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7989050
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 45354946
N-(1-adamantylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112771192
(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 25319565
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2518100
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 43026115) is N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is QSGRXGRKPYLMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-16(23(32)27-24(33)28-26-12-18-9-19(13-26)11-20(10-18)14-26)34-25-30-29-22(21-7-8-21)31(25)15-17-5-3-2-4-6-17/h2-6,16,18-21H,7-15H2,1H3,(H2,27,28,32,33).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 479.65 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 43026115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).