5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide

C22H22N2O2S — CID 58924495

IUPAC5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide
SMILESO=C(NO)c1ccc(-c2ccc3c(c2)CN(Cc2ccccc2)CCC3)s1
InChIInChI=1S/C22H22N2O2S/c25-22(23-26)21-11-10-20(27-21)18-9-8-17-7-4-12-24(15-19(17)13-18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,26H,4,7,12,14-15H2,(H,23,25)
InChIKeyMRMCVDIDWITKOF-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.48
Rot. Bonds4

About 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide

5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide (PubChem CID 58924495) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide
PubChem CID58924495
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide
SMILESO=C(NO)c1ccc(-c2ccc3c(c2)CN(Cc2ccccc2)CCC3)s1
InChIInChI=1S/C22H22N2O2S/c25-22(23-26)21-11-10-20(27-21)18-9-8-17-7-4-12-24(15-19(17)13-18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,26H,4,7,12,14-15H2,(H,23,25)
InChIKeyMRMCVDIDWITKOF-UHFFFAOYSA-N
XLogP4.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide?
The IUPAC name of 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide (CID 58924495) is 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide.
What is the SMILES notation for 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide?
The canonical SMILES for 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide is O=C(NO)c1ccc(-c2ccc3c(c2)CN(Cc2ccccc2)CCC3)s1.
What is the InChIKey of 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide?
The InChIKey is MRMCVDIDWITKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c25-22(23-26)21-11-10-20(27-21)18-9-8-17-7-4-12-24(15-19(17)13-18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,26H,4,7,12,14-15H2,(H,23,25).
What are the key properties of 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide?
5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-N-hydroxythiophene-2-carboxamide is sourced from PubChem (CID 58924495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).