4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine

C22H26N4S — CID 166831837

IUPAC4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine
SMILESCNCC1CN(Sc2cccc(-c3ccc4c(c3)N=C(N)CC(C)=C4)c2)C1
InChIInChI=1S/C22H26N4S/c1-15-8-19-7-6-18(11-21(19)25-22(23)9-15)17-4-3-5-20(10-17)27-26-13-16(14-26)12-24-2/h3-8,10-11,16,24H,9,12-14H2,1-2H3,(H2,23,25)
InChIKeyJNZWCEIHXUBRKK-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.31
Rot. Bonds5

About 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine

4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine (PubChem CID 166831837) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine.

Molecular Properties

Compound Name4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine
PubChem CID166831837
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC Name4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine
SMILESCNCC1CN(Sc2cccc(-c3ccc4c(c3)N=C(N)CC(C)=C4)c2)C1
InChIInChI=1S/C22H26N4S/c1-15-8-19-7-6-18(11-21(19)25-22(23)9-15)17-4-3-5-20(10-17)27-26-13-16(14-26)12-24-2/h3-8,10-11,16,24H,9,12-14H2,1-2H3,(H2,23,25)
InChIKeyJNZWCEIHXUBRKK-UHFFFAOYSA-N
XLogP4.31
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine?
The IUPAC name of 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine (CID 166831837) is 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine.
What is the SMILES notation for 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine?
The canonical SMILES for 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine is CNCC1CN(Sc2cccc(-c3ccc4c(c3)N=C(N)CC(C)=C4)c2)C1.
What is the InChIKey of 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine?
The InChIKey is JNZWCEIHXUBRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-15-8-19-7-6-18(11-21(19)25-22(23)9-15)17-4-3-5-20(10-17)27-26-13-16(14-26)12-24-2/h3-8,10-11,16,24H,9,12-14H2,1-2H3,(H2,23,25).
What are the key properties of 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine?
4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine has a molecular weight of 378.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-[3-[3-(methylaminomethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepin-2-amine is sourced from PubChem (CID 166831837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).