N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

C36H48N4O3Si — CID 164880035

IUPACN-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(CC(=O)Nc2cc(C3CCCC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC3)nn2C(C)(C)C)on1
InChIInChI=1S/C36H48N4O3Si/c1-26-23-29(42-39-26)24-34(41)37-33-25-32(38-40(33)35(2,3)4)27-15-14-16-28(22-21-27)43-44(36(5,6)7,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,23,25,27-28H,14-16,21-22,24H2,1-7H3,(H,37,41)
InChIKeyKIKLAXQVFFWJQS-UHFFFAOYSA-N
MW612.89 g/mol
LogP7.11
Rot. Bonds8

About N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 164880035) has the molecular formula C36H48N4O3Si and a molecular weight of 612.89 g/mol. Its IUPAC name is N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
PubChem CID164880035
Molecular FormulaC36H48N4O3Si
Molecular Weight612.89 g/mol
Exact Mass612.35
IUPAC NameN-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(CC(=O)Nc2cc(C3CCCC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC3)nn2C(C)(C)C)on1
InChIInChI=1S/C36H48N4O3Si/c1-26-23-29(42-39-26)24-34(41)37-33-25-32(38-40(33)35(2,3)4)27-15-14-16-28(22-21-27)43-44(36(5,6)7,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,23,25,27-28H,14-16,21-22,24H2,1-7H3,(H,37,41)
InChIKeyKIKLAXQVFFWJQS-UHFFFAOYSA-N
XLogP7.11
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclopentyl]-1,2,4-triazol-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 164879735
[(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170982922
N-(3-cyclopentyl-1-methylpyrazol-5-yl)-2-phenylacetamide
CID 134799695
diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
CID 140814382
[(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate
CID 164879606
N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(4-phenoxypiperidin-1-yl)acetamide
CID 47544876
[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate
CID 170451325
N-[1-tert-butyl-5-[(1S,3R)-3-(4,4-dimethyl-2-oxoimidazolidin-1-yl)cyclopentyl]pyrazol-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 164879724
[4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclohexyl] carbamate
CID 175516829
2-amino-N-(3-cyclopentyl-1-phenylpyrazol-5-yl)acetamide;hydrochloride
CID 119268734
1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
2-(3-methyl-1,2-oxazol-5-yl)-N-[1-(1-phenylethyl)pyrazol-3-yl]acetamide
CID 166341323

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The IUPAC name of N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 164880035) is N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is Cc1cc(CC(=O)Nc2cc(C3CCCC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC3)nn2C(C)(C)C)on1.
What is the InChIKey of N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is KIKLAXQVFFWJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O3Si/c1-26-23-29(42-39-26)24-34(41)37-33-25-32(38-40(33)35(2,3)4)27-15-14-16-28(22-21-27)43-44(36(5,6)7,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,23,25,27-28H,14-16,21-22,24H2,1-7H3,(H,37,41).
What are the key properties of N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 612.89 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 164880035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).