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

C22H28N4O2S — CID 8575349

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide
SMILESCCCCC[C@H](C)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C22H28N4O2S/c1-3-4-6-10-17(2)23-20(27)16-29-22-25-24-21(19-13-9-14-28-19)26(22)15-18-11-7-5-8-12-18/h5,7-9,11-14,17H,3-4,6,10,15-16H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyXLPYBKVRRMNCBS-KRWDZBQOSA-N
MW412.56 g/mol
LogP4.76
Rot. Bonds11

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

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide (PubChem CID 8575349) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide
PubChem CID8575349
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide
SMILESCCCCC[C@H](C)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C22H28N4O2S/c1-3-4-6-10-17(2)23-20(27)16-29-22-25-24-21(19-13-9-14-28-19)26(22)15-18-11-7-5-8-12-18/h5,7-9,11-14,17H,3-4,6,10,15-16H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyXLPYBKVRRMNCBS-KRWDZBQOSA-N
XLogP4.76
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide with MolForge

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Related Compounds

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-(2-methylpropyl)acetamide
CID 2586100
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
CID 55399040
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 36913896
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7416445
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7638048
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 112805247
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 7391037
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2586097
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide (CID 8575349) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide is CCCCC[C@H](C)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide?
The InChIKey is XLPYBKVRRMNCBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-4-6-10-17(2)23-20(27)16-29-22-25-24-21(19-13-9-14-28-19)26(22)15-18-11-7-5-8-12-18/h5,7-9,11-14,17H,3-4,6,10,15-16H2,1-2H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide is sourced from PubChem (CID 8575349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).