N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

C20H26N2O3S — CID 126462124

IUPACN-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCOCCN(C)C(=O)CN1Cc2cc(C)ccc2OC(c2ccsc2)C1
InChIInChI=1S/C20H26N2O3S/c1-15-4-5-18-17(10-15)11-22(13-20(23)21(2)7-8-24-3)12-19(25-18)16-6-9-26-14-16/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3
InChIKeyNWXSQDMDEVRNAG-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.10
Rot. Bonds6

About N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (PubChem CID 126462124) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
PubChem CID126462124
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCOCCN(C)C(=O)CN1Cc2cc(C)ccc2OC(c2ccsc2)C1
InChIInChI=1S/C20H26N2O3S/c1-15-4-5-18-17(10-15)11-22(13-20(23)21(2)7-8-24-3)12-19(25-18)16-6-9-26-14-16/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3
InChIKeyNWXSQDMDEVRNAG-UHFFFAOYSA-N
XLogP3.10
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The IUPAC name of N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (CID 126462124) is N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The canonical SMILES for N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is COCCN(C)C(=O)CN1Cc2cc(C)ccc2OC(c2ccsc2)C1.
What is the InChIKey of N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The InChIKey is NWXSQDMDEVRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-15-4-5-18-17(10-15)11-22(13-20(23)21(2)7-8-24-3)12-19(25-18)16-6-9-26-14-16/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide has a molecular weight of 374.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is sourced from PubChem (CID 126462124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).