4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid

C21H26N4O2S — CID 67492758

IUPAC4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid
SMILESN/C(=N\c1ccc2c(c1)CCCCN2C1CCN(C(=O)O)CC1)c1cccs1
InChIInChI=1S/C21H26N4O2S/c22-20(19-5-3-13-28-19)23-16-6-7-18-15(14-16)4-1-2-10-25(18)17-8-11-24(12-9-17)21(26)27/h3,5-7,13-14,17H,1-2,4,8-12H2,(H2,22,23)(H,26,27)
InChIKeyBRQNLWQVTJAYRJ-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.07
Rot. Bonds3

About 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid

4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid (PubChem CID 67492758) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid
PubChem CID67492758
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid
SMILESN/C(=N\c1ccc2c(c1)CCCCN2C1CCN(C(=O)O)CC1)c1cccs1
InChIInChI=1S/C21H26N4O2S/c22-20(19-5-3-13-28-19)23-16-6-7-18-15(14-16)4-1-2-10-25(18)17-8-11-24(12-9-17)21(26)27/h3,5-7,13-14,17H,1-2,4,8-12H2,(H2,22,23)(H,26,27)
InChIKeyBRQNLWQVTJAYRJ-UHFFFAOYSA-N
XLogP4.07
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid (CID 67492758) is 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid is N/C(=N\c1ccc2c(c1)CCCCN2C1CCN(C(=O)O)CC1)c1cccs1.
What is the InChIKey of 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is BRQNLWQVTJAYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c22-20(19-5-3-13-28-19)23-16-6-7-18-15(14-16)4-1-2-10-25(18)17-8-11-24(12-9-17)21(26)27/h3,5-7,13-14,17H,1-2,4,8-12H2,(H2,22,23)(H,26,27).
What are the key properties of 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid?
4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 398.53 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67492758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).