N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide

C30H48N6O4S — CID 20606965

IUPACN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide
SMILESCCCCCCCCOS(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C30H48N6O4S/c1-9-10-11-12-13-16-19-40-41(38)35-22-17-14-15-18-23(22)39-21-26(37)31-30(7,8)29(5,6)27-33-32-25-20-24(28(2,3)4)34-36(25)27/h14-15,17-18,20,34-35H,9-13,16,19,21H2,1-8H3,(H,31,37)
InChIKeyFFBLCKLEHYCNKY-UHFFFAOYSA-N
MW588.82 g/mol
LogP5.97
Rot. Bonds16

About N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide

N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide (PubChem CID 20606965) has the molecular formula C30H48N6O4S and a molecular weight of 588.82 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide
PubChem CID20606965
Molecular FormulaC30H48N6O4S
Molecular Weight588.82 g/mol
Exact Mass588.35
IUPAC NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide
SMILESCCCCCCCCOS(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C30H48N6O4S/c1-9-10-11-12-13-16-19-40-41(38)35-22-17-14-15-18-23(22)39-21-26(37)31-30(7,8)29(5,6)27-33-32-25-20-24(28(2,3)4)34-36(25)27/h14-15,17-18,20,34-35H,9-13,16,19,21H2,1-8H3,(H,31,37)
InChIKeyFFBLCKLEHYCNKY-UHFFFAOYSA-N
XLogP5.97
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
The IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide (CID 20606965) is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide.
What is the SMILES notation for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
The canonical SMILES for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide is CCCCCCCCOS(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2cc(C(C)(C)C)[nH]n12.
What is the InChIKey of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
The InChIKey is FFBLCKLEHYCNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O4S/c1-9-10-11-12-13-16-19-40-41(38)35-22-17-14-15-18-23(22)39-21-26(37)31-30(7,8)29(5,6)27-33-32-25-20-24(28(2,3)4)34-36(25)27/h14-15,17-18,20,34-35H,9-13,16,19,21H2,1-8H3,(H,31,37).
What are the key properties of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide has a molecular weight of 588.82 g/mol, XLogP of 5.97, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide is sourced from PubChem (CID 20606965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).