5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide

C17H21N3O2S — CID 20947619

IUPAC5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(N2CCOc3ccccc32)s1
InChIInChI=1S/C17H21N3O2S/c1-19(2)10-9-18-17(21)15-7-8-16(23-15)20-11-12-22-14-6-4-3-5-13(14)20/h3-8H,9-12H2,1-2H3,(H,18,21)
InChIKeySVGDRFITZBOMBV-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.57
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide (PubChem CID 20947619) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
PubChem CID20947619
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(N2CCOc3ccccc32)s1
InChIInChI=1S/C17H21N3O2S/c1-19(2)10-9-18-17(21)15-7-8-16(23-15)20-11-12-22-14-6-4-3-5-13(14)20/h3-8H,9-12H2,1-2H3,(H,18,21)
InChIKeySVGDRFITZBOMBV-UHFFFAOYSA-N
XLogP2.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide (CID 20947619) is 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide is CN(C)CCNC(=O)c1ccc(N2CCOc3ccccc32)s1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is SVGDRFITZBOMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-19(2)10-9-18-17(21)15-7-8-16(23-15)20-11-12-22-14-6-4-3-5-13(14)20/h3-8H,9-12H2,1-2H3,(H,18,21).
What are the key properties of 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 20947619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).