N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

C15H19N3S — CID 103981792

IUPACN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESCc1ncc(CNC2CCNCc3ccccc32)s1
InChIInChI=1S/C15H19N3S/c1-11-17-9-13(19-11)10-18-15-6-7-16-8-12-4-2-3-5-14(12)15/h2-5,9,15-16,18H,6-8,10H2,1H3
InChIKeyQNAAFRWXWRQUSH-UHFFFAOYSA-N
MW273.41 g/mol
LogP2.78
Rot. Bonds3

About N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (PubChem CID 103981792) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
PubChem CID103981792
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESCc1ncc(CNC2CCNCc3ccccc32)s1
InChIInChI=1S/C15H19N3S/c1-11-17-9-13(19-11)10-18-15-6-7-16-8-12-4-2-3-5-14(12)15/h2-5,9,15-16,18H,6-8,10H2,1H3
InChIKeyQNAAFRWXWRQUSH-UHFFFAOYSA-N
XLogP2.78
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (CID 103981792) is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is Cc1ncc(CNC2CCNCc3ccccc32)s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The InChIKey is QNAAFRWXWRQUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-11-17-9-13(19-11)10-18-15-6-7-16-8-12-4-2-3-5-14(12)15/h2-5,9,15-16,18H,6-8,10H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine has a molecular weight of 273.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is sourced from PubChem (CID 103981792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).