N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C26H29N5O3S — CID 112786905

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)o2)c1
InChIInChI=1S/C26H29N5O3S/c1-17-11-12-18(2)20(13-17)33-15-24-28-29-25(34-24)35-16-23(32)27-22-14-21(26(3,4)5)30-31(22)19-9-7-6-8-10-19/h6-14H,15-16H2,1-5H3,(H,27,32)
InChIKeyOZKPUKPZSUBBRB-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.48
Rot. Bonds8

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 112786905) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID112786905
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)o2)c1
InChIInChI=1S/C26H29N5O3S/c1-17-11-12-18(2)20(13-17)33-15-24-28-29-25(34-24)35-16-23(32)27-22-14-21(26(3,4)5)30-31(22)19-9-7-6-8-10-19/h6-14H,15-16H2,1-5H3,(H,27,32)
InChIKeyOZKPUKPZSUBBRB-UHFFFAOYSA-N
XLogP5.48
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 112786963
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 112786948
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 78815183
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 78833592
N-(5-chloro-2-pyridinyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786877
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 35989769
N-cycloheptyl-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786968
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 7845167
N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786974
4-[2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 27277604

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 112786905) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)o2)c1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OZKPUKPZSUBBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-17-11-12-18(2)20(13-17)33-15-24-28-29-25(34-24)35-16-23(32)27-22-14-21(26(3,4)5)30-31(22)19-9-7-6-8-10-19/h6-14H,15-16H2,1-5H3,(H,27,32).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 491.62 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112786905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).