N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide

C33H45N5O4Si — CID 76550696

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CC(=O)NCC(C)O[Si](C)(C)C(C)(C)C)CC4)no2)cc1C#N
InChIInChI=1S/C33H45N5O4Si/c1-22(2)40-29-12-11-27(18-28(29)19-34)32-36-31(37-41-32)26-10-9-24-13-15-38(16-14-25(24)17-26)21-30(39)35-20-23(3)42-43(7,8)33(4,5)6/h9-12,17-18,22-23H,13-16,20-21H2,1-8H3,(H,35,39)
InChIKeyPAFCUUUPXKOGRR-UHFFFAOYSA-N
MW603.84 g/mol
LogP5.99
Rot. Bonds10

About N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide

N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide (PubChem CID 76550696) has the molecular formula C33H45N5O4Si and a molecular weight of 603.84 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide
PubChem CID76550696
Molecular FormulaC33H45N5O4Si
Molecular Weight603.84 g/mol
Exact Mass603.32
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CC(=O)NCC(C)O[Si](C)(C)C(C)(C)C)CC4)no2)cc1C#N
InChIInChI=1S/C33H45N5O4Si/c1-22(2)40-29-12-11-27(18-28(29)19-34)32-36-31(37-41-32)26-10-9-24-13-15-38(16-14-25(24)17-26)21-30(39)35-20-23(3)42-43(7,8)33(4,5)6/h9-12,17-18,22-23H,13-16,20-21H2,1-8H3,(H,35,39)
InChIKeyPAFCUUUPXKOGRR-UHFFFAOYSA-N
XLogP5.99
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide (CID 76550696) is N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide is CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CC(=O)NCC(C)O[Si](C)(C)C(C)(C)C)CC4)no2)cc1C#N.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide?
The InChIKey is PAFCUUUPXKOGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O4Si/c1-22(2)40-29-12-11-27(18-28(29)19-34)32-36-31(37-41-32)26-10-9-24-13-15-38(16-14-25(24)17-26)21-30(39)35-20-23(3)42-43(7,8)33(4,5)6/h9-12,17-18,22-23H,13-16,20-21H2,1-8H3,(H,35,39).
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide?
N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide has a molecular weight of 603.84 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide is sourced from PubChem (CID 76550696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).