2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

C24H25ClN6O2S — CID 55448483

IUPAC2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)C(Sc2nnc(C(C)N(C)C)n2-c2ccc(Cl)cc2)c2ccccc2)no1
InChIInChI=1S/C24H25ClN6O2S/c1-15-14-20(29-33-15)26-23(32)21(17-8-6-5-7-9-17)34-24-28-27-22(16(2)30(3)4)31(24)19-12-10-18(25)11-13-19/h5-14,16,21H,1-4H3,(H,26,29,32)
InChIKeyLBERNWAMMRPLBP-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.31
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (PubChem CID 55448483) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
PubChem CID55448483
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)C(Sc2nnc(C(C)N(C)C)n2-c2ccc(Cl)cc2)c2ccccc2)no1
InChIInChI=1S/C24H25ClN6O2S/c1-15-14-20(29-33-15)26-23(32)21(17-8-6-5-7-9-17)34-24-28-27-22(16(2)30(3)4)31(24)19-12-10-18(25)11-13-19/h5-14,16,21H,1-4H3,(H,26,29,32)
InChIKeyLBERNWAMMRPLBP-UHFFFAOYSA-N
XLogP5.31
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 46645734
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
(2R)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 97004891
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422524
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 37323378
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 24593790
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 55450046
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 41029847
2-(3,4-difluorophenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 42922308
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 46645490
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 27353118

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (CID 55448483) is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is Cc1cc(NC(=O)C(Sc2nnc(C(C)N(C)C)n2-c2ccc(Cl)cc2)c2ccccc2)no1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The InChIKey is LBERNWAMMRPLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-15-14-20(29-33-15)26-23(32)21(17-8-6-5-7-9-17)34-24-28-27-22(16(2)30(3)4)31(24)19-12-10-18(25)11-13-19/h5-14,16,21H,1-4H3,(H,26,29,32).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide has a molecular weight of 497.02 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is sourced from PubChem (CID 55448483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).