2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide

C24H36N4OS — CID 2403375

IUPAC2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1
InChIInChI=1S/C24H36N4OS/c1-16(2)17(3)25-21(29)15-30-23-27-26-22(28(23)20-9-7-8-10-20)18-11-13-19(14-12-18)24(4,5)6/h11-14,16-17,20H,7-10,15H2,1-6H3,(H,25,29)/t17-/m1/s1
InChIKeyXYSIJABQKVSAFP-QGZVFWFLSA-N
MW428.65 g/mol
LogP5.61
Rot. Bonds7

About 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide

2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide (PubChem CID 2403375) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
PubChem CID2403375
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1
InChIInChI=1S/C24H36N4OS/c1-16(2)17(3)25-21(29)15-30-23-27-26-22(28(23)20-9-7-8-10-20)18-11-13-19(14-12-18)24(4,5)6/h11-14,16-17,20H,7-10,15H2,1-6H3,(H,25,29)/t17-/m1/s1
InChIKeyXYSIJABQKVSAFP-QGZVFWFLSA-N
XLogP5.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 3452483
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2547252
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4243171
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2694577
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4650329
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 4309002
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3572999
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 5213057
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821937
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4317995
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 4677337
tert-butyl 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7546044

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide (CID 2403375) is 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide is CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The InChIKey is XYSIJABQKVSAFP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H36N4OS/c1-16(2)17(3)25-21(29)15-30-23-27-26-22(28(23)20-9-7-8-10-20)18-11-13-19(14-12-18)24(4,5)6/h11-14,16-17,20H,7-10,15H2,1-6H3,(H,25,29)/t17-/m1/s1.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide has a molecular weight of 428.65 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 2403375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).