1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C29H37N3O3S — CID 110069162

IUPAC1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCCOc1cccc2c1OCCCCCN(C(=O)Cc1csc(C)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C29H37N3O3S/c1-3-34-27-14-10-13-25-21-31(20-24-11-6-4-7-12-24)16-17-32(15-8-5-9-18-35-29(25)27)28(33)19-26-22-36-23(2)30-26/h4,6-7,10-14,22H,3,5,8-9,15-21H2,1-2H3
InChIKeyJZNPPHCCTKHCEM-UHFFFAOYSA-N
MW507.70 g/mol
LogP5.49
Rot. Bonds6

About 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 110069162) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID110069162
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC Name1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCCOc1cccc2c1OCCCCCN(C(=O)Cc1csc(C)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C29H37N3O3S/c1-3-34-27-14-10-13-25-21-31(20-24-11-6-4-7-12-24)16-17-32(15-8-5-9-18-35-29(25)27)28(33)19-26-22-36-23(2)30-26/h4,6-7,10-14,22H,3,5,8-9,15-21H2,1-2H3
InChIKeyJZNPPHCCTKHCEM-UHFFFAOYSA-N
XLogP5.49
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 110069162) is 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is CCOc1cccc2c1OCCCCCN(C(=O)Cc1csc(C)n1)CCN(Cc1ccccc1)C2.
What is the InChIKey of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is JZNPPHCCTKHCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-3-34-27-14-10-13-25-21-31(20-24-11-6-4-7-12-24)16-17-32(15-8-5-9-18-35-29(25)27)28(33)19-26-22-36-23(2)30-26/h4,6-7,10-14,22H,3,5,8-9,15-21H2,1-2H3.
What are the key properties of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 507.70 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 110069162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).