N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide

C20H30N2O5S — CID 17434804

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCC(C)C(NC(=O)CN(C)C1CCS(=O)(=O)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H30N2O5S/c1-14(2)20(15-5-6-17-18(11-15)27-9-4-8-26-17)21-19(23)12-22(3)16-7-10-28(24,25)13-16/h5-6,11,14,16,20H,4,7-10,12-13H2,1-3H3,(H,21,23)
InChIKeyHLFGUSPHSSHTRC-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.78
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (PubChem CID 17434804) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
PubChem CID17434804
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCC(C)C(NC(=O)CN(C)C1CCS(=O)(=O)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H30N2O5S/c1-14(2)20(15-5-6-17-18(11-15)27-9-4-8-26-17)21-19(23)12-22(3)16-7-10-28(24,25)13-16/h5-6,11,14,16,20H,4,7-10,12-13H2,1-3H3,(H,21,23)
InChIKeyHLFGUSPHSSHTRC-UHFFFAOYSA-N
XLogP1.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (CID 17434804) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is CC(C)C(NC(=O)CN(C)C1CCS(=O)(=O)C1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The InChIKey is HLFGUSPHSSHTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-14(2)20(15-5-6-17-18(11-15)27-9-4-8-26-17)21-19(23)12-22(3)16-7-10-28(24,25)13-16/h5-6,11,14,16,20H,4,7-10,12-13H2,1-3H3,(H,21,23).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide has a molecular weight of 410.54 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is sourced from PubChem (CID 17434804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).