2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide

C36H43N7O4S — CID 88664200

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide
SMILESCCOc1nn(-c2ccc(NC(=O)COc3ccc(C(C)(C)CC)cc3C(C)(C)CC)cc2)c(OSc2nn[nH]n2)c1-c1ccccc1
InChIInChI=1S/C36H43N7O4S/c1-8-35(4,5)25-16-21-29(28(22-25)36(6,7)9-2)46-23-30(44)37-26-17-19-27(20-18-26)43-33(47-48-34-38-41-42-39-34)31(32(40-43)45-10-3)24-14-12-11-13-15-24/h11-22H,8-10,23H2,1-7H3,(H,37,44)(H,38,39,41,42)
InChIKeyXUKSNYBHUSIJHW-UHFFFAOYSA-N
MW669.85 g/mol
LogP7.93
Rot. Bonds15

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide (PubChem CID 88664200) has the molecular formula C36H43N7O4S and a molecular weight of 669.85 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide
PubChem CID88664200
Molecular FormulaC36H43N7O4S
Molecular Weight669.85 g/mol
Exact Mass669.31
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide
SMILESCCOc1nn(-c2ccc(NC(=O)COc3ccc(C(C)(C)CC)cc3C(C)(C)CC)cc2)c(OSc2nn[nH]n2)c1-c1ccccc1
InChIInChI=1S/C36H43N7O4S/c1-8-35(4,5)25-16-21-29(28(22-25)36(6,7)9-2)46-23-30(44)37-26-17-19-27(20-18-26)43-33(47-48-34-38-41-42-39-34)31(32(40-43)45-10-3)24-14-12-11-13-15-24/h11-22H,8-10,23H2,1-7H3,(H,37,44)(H,38,39,41,42)
InChIKeyXUKSNYBHUSIJHW-UHFFFAOYSA-N
XLogP7.93
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4164895
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide
CID 135680190
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(3-chlorophenoxy)-3-(4-chlorophenyl)-5-oxo-4H-pyrazol-1-yl]phenyl]acetamide
CID 20680136
3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
CID 3911356
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide
CID 58892697
3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
CID 22765488
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide
CID 91326607
N-(4-tert-butylphenyl)-2-(2-ethoxyphenoxy)acetamide
CID 7914312
N-(4-anilinophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093194
2-[4-(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 17093306

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide (CID 88664200) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide is CCOc1nn(-c2ccc(NC(=O)COc3ccc(C(C)(C)CC)cc3C(C)(C)CC)cc2)c(OSc2nn[nH]n2)c1-c1ccccc1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide?
The InChIKey is XUKSNYBHUSIJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O4S/c1-8-35(4,5)25-16-21-29(28(22-25)36(6,7)9-2)46-23-30(44)37-26-17-19-27(20-18-26)43-33(47-48-34-38-41-42-39-34)31(32(40-43)45-10-3)24-14-12-11-13-15-24/h11-22H,8-10,23H2,1-7H3,(H,37,44)(H,38,39,41,42).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide has a molecular weight of 669.85 g/mol, XLogP of 7.93, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 88664200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).