2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

C22H25FN6O4S — CID 41165989

IUPAC2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25FN6O4S/c1-13-10-18(29(31)32)19(33-5)11-17(13)24-20(30)12-34-22-26-25-21(14(2)27(3)4)28(22)16-8-6-15(23)7-9-16/h6-11,14H,12H2,1-5H3,(H,24,30)/t14-/m0/s1
InChIKeySNBQUZZKUNTKLZ-AWEZNQCLSA-N
MW488.55 g/mol
LogP3.99
Rot. Bonds9

About 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 41165989) has the molecular formula C22H25FN6O4S and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
PubChem CID41165989
Molecular FormulaC22H25FN6O4S
Molecular Weight488.55 g/mol
Exact Mass488.16
IUPAC Name2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25FN6O4S/c1-13-10-18(29(31)32)19(33-5)11-17(13)24-20(30)12-34-22-26-25-21(14(2)27(3)4)28(22)16-8-6-15(23)7-9-16/h6-11,14H,12H2,1-5H3,(H,24,30)/t14-/m0/s1
InChIKeySNBQUZZKUNTKLZ-AWEZNQCLSA-N
XLogP3.99
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 41165989) is 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COc1cc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The InChIKey is SNBQUZZKUNTKLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25FN6O4S/c1-13-10-18(29(31)32)19(33-5)11-17(13)24-20(30)12-34-22-26-25-21(14(2)27(3)4)28(22)16-8-6-15(23)7-9-16/h6-11,14H,12H2,1-5H3,(H,24,30)/t14-/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 488.55 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 41165989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).