2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

C18H20N2O3S — CID 142799591

IUPAC2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)(C(=O)C1CNCc2ccc(C(N)=O)cc2O1)c1cccs1
InChIInChI=1S/C18H20N2O3S/c1-18(2,15-4-3-7-24-15)16(21)14-10-20-9-12-6-5-11(17(19)22)8-13(12)23-14/h3-8,14,20H,9-10H2,1-2H3,(H2,19,22)
InChIKeyJTZUYHLSSNLQIN-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.24
Rot. Bonds4

About 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (PubChem CID 142799591) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
PubChem CID142799591
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)(C(=O)C1CNCc2ccc(C(N)=O)cc2O1)c1cccs1
InChIInChI=1S/C18H20N2O3S/c1-18(2,15-4-3-7-24-15)16(21)14-10-20-9-12-6-5-11(17(19)22)8-13(12)23-14/h3-8,14,20H,9-10H2,1-2H3,(H2,19,22)
InChIKeyJTZUYHLSSNLQIN-UHFFFAOYSA-N
XLogP2.24
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (CID 142799591) is 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is CC(C)(C(=O)C1CNCc2ccc(C(N)=O)cc2O1)c1cccs1.
What is the InChIKey of 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The InChIKey is JTZUYHLSSNLQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-18(2,15-4-3-7-24-15)16(21)14-10-20-9-12-6-5-11(17(19)22)8-13(12)23-14/h3-8,14,20H,9-10H2,1-2H3,(H2,19,22).
What are the key properties of 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2-thiophen-2-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 142799591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).