2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C17H21N3S — CID 64977699

IUPAC2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(N3CCc4ccccc4CC3)nc21
InChIInChI=1S/C17H21N3S/c18-14-6-3-7-15-16(14)19-17(21-15)20-10-8-12-4-1-2-5-13(12)9-11-20/h1-2,4-5,14H,3,6-11,18H2
InChIKeyKPSCSNSMQGZPCR-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.08
Rot. Bonds1

About 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 64977699) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID64977699
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(N3CCc4ccccc4CC3)nc21
InChIInChI=1S/C17H21N3S/c18-14-6-3-7-15-16(14)19-17(21-15)20-10-8-12-4-1-2-5-13(12)9-11-20/h1-2,4-5,14H,3,6-11,18H2
InChIKeyKPSCSNSMQGZPCR-UHFFFAOYSA-N
XLogP3.08
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 64977699) is 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is NC1CCCc2sc(N3CCc4ccccc4CC3)nc21.
What is the InChIKey of 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is KPSCSNSMQGZPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c18-14-6-3-7-15-16(14)19-17(21-15)20-10-8-12-4-1-2-5-13(12)9-11-20/h1-2,4-5,14H,3,6-11,18H2.
What are the key properties of 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 299.44 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 64977699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).