N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine

C14H16ClN3S — CID 66706609

IUPACN-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine
SMILESCN(c1cncs1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C14H16ClN3S/c1-18(13-8-17-9-19-13)14-11-5-7-16-6-4-10(11)2-3-12(14)15/h2-3,8-9,16H,4-7H2,1H3
InChIKeyVUWBORFLQMQKSG-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.25
Rot. Bonds2

About N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine

N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine (PubChem CID 66706609) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine
PubChem CID66706609
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC NameN-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine
SMILESCN(c1cncs1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C14H16ClN3S/c1-18(13-8-17-9-19-13)14-11-5-7-16-6-4-10(11)2-3-12(14)15/h2-3,8-9,16H,4-7H2,1H3
InChIKeyVUWBORFLQMQKSG-UHFFFAOYSA-N
XLogP3.25
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine?
The IUPAC name of N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine (CID 66706609) is N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine.
What is the SMILES notation for N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine?
The canonical SMILES for N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine is CN(c1cncs1)c1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine?
The InChIKey is VUWBORFLQMQKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-18(13-8-17-9-19-13)14-11-5-7-16-6-4-10(11)2-3-12(14)15/h2-3,8-9,16H,4-7H2,1H3.
What are the key properties of N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine?
N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine has a molecular weight of 293.82 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-N-methyl-1,3-thiazol-5-amine is sourced from PubChem (CID 66706609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).