2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide

C20H30N4O3Si — CID 69079558

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
SMILESCN1CCOc2cc(NC(=O)Cn3cc(O[Si](C)(C)C(C)(C)C)cn3)ccc21
InChIInChI=1S/C20H30N4O3Si/c1-20(2,3)28(5,6)27-16-12-21-24(13-16)14-19(25)22-15-7-8-17-18(11-15)26-10-9-23(17)4/h7-8,11-13H,9-10,14H2,1-6H3,(H,22,25)
InChIKeyCSDLYAVDHKSQDA-UHFFFAOYSA-N
MW402.57 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide

2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide (PubChem CID 69079558) has the molecular formula C20H30N4O3Si and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
PubChem CID69079558
Molecular FormulaC20H30N4O3Si
Molecular Weight402.57 g/mol
Exact Mass402.21
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
SMILESCN1CCOc2cc(NC(=O)Cn3cc(O[Si](C)(C)C(C)(C)C)cn3)ccc21
InChIInChI=1S/C20H30N4O3Si/c1-20(2,3)28(5,6)27-16-12-21-24(13-16)14-19(25)22-15-7-8-17-18(11-15)26-10-9-23(17)4/h7-8,11-13H,9-10,14H2,1-6H3,(H,22,25)
InChIKeyCSDLYAVDHKSQDA-UHFFFAOYSA-N
XLogP3.73
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide
CID 110412637
4-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412576
2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412580
3-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 83626295
3,4-dimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412589
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 5047489
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
CID 110639695
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412575
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanamide
CID 119889241
2-(2-methoxyphenyl)-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide
CID 110729427
1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
CID 110639588
methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521611

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide (CID 69079558) is 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide is CN1CCOc2cc(NC(=O)Cn3cc(O[Si](C)(C)C(C)(C)C)cn3)ccc21.
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
The InChIKey is CSDLYAVDHKSQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3Si/c1-20(2,3)28(5,6)27-16-12-21-24(13-16)14-19(25)22-15-7-8-17-18(11-15)26-10-9-23(17)4/h7-8,11-13H,9-10,14H2,1-6H3,(H,22,25).
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide has a molecular weight of 402.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxypyrazol-1-yl]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide is sourced from PubChem (CID 69079558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).