N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H22N6O4S2 — CID 655906

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)no1
InChIInChI=1S/C19H22N6O4S2/c1-13-11-16(23-29-13)20-17(26)12-30-19-22-21-18(24(19)2)14-5-7-15(8-6-14)31(27,28)25-9-3-4-10-25/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,23,26)
InChIKeyDROFHZDVVSRNQL-UHFFFAOYSA-N
MW462.56 g/mol
LogP2.29
Rot. Bonds7

About N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 655906) has the molecular formula C19H22N6O4S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID655906
Molecular FormulaC19H22N6O4S2
Molecular Weight462.56 g/mol
Exact Mass462.11
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)no1
InChIInChI=1S/C19H22N6O4S2/c1-13-11-16(23-29-13)20-17(26)12-30-19-22-21-18(24(19)2)14-5-7-15(8-6-14)31(27,28)25-9-3-4-10-25/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,23,26)
InChIKeyDROFHZDVVSRNQL-UHFFFAOYSA-N
XLogP2.29
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2543627
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2008989
2-{4-Ethyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 644820
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653987
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 855630
2-[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 2686703
2-{4-Ethyl-5-[4-(4-methyl-piperazine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 3172010
2-(4-Butyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 3181374
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2086177
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2507501
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2564215
2-(5-Benzyl-4-butyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 3181032

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 655906) is N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DROFHZDVVSRNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S2/c1-13-11-16(23-29-13)20-17(26)12-30-19-22-21-18(24(19)2)14-5-7-15(8-6-14)31(27,28)25-9-3-4-10-25/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,23,26).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.56 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 655906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).