7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride

C14H17Cl2N3S — CID 66706610

IUPAC7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
SMILESCl.Clc1ccc2c(c1NCc1cncs1)CCNCC2
InChIInChI=1S/C14H16ClN3S.ClH/c15-13-2-1-10-3-5-16-6-4-12(10)14(13)18-8-11-7-17-9-19-11;/h1-2,7,9,16,18H,3-6,8H2;1H
InChIKeyKMIYYGDLQMRBDW-UHFFFAOYSA-N
MW330.28 g/mol
LogP3.52
Rot. Bonds3

About 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride

7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride (PubChem CID 66706610) has the molecular formula C14H17Cl2N3S and a molecular weight of 330.28 g/mol. Its IUPAC name is 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride.

Molecular Properties

Compound Name7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
PubChem CID66706610
Molecular FormulaC14H17Cl2N3S
Molecular Weight330.28 g/mol
Exact Mass329.05
IUPAC Name7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
SMILESCl.Clc1ccc2c(c1NCc1cncs1)CCNCC2
InChIInChI=1S/C14H16ClN3S.ClH/c15-13-2-1-10-3-5-16-6-4-12(10)14(13)18-8-11-7-17-9-19-11;/h1-2,7,9,16,18H,3-6,8H2;1H
InChIKeyKMIYYGDLQMRBDW-UHFFFAOYSA-N
XLogP3.52
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
The IUPAC name of 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride (CID 66706610) is 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride.
What is the SMILES notation for 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
The canonical SMILES for 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride is Cl.Clc1ccc2c(c1NCc1cncs1)CCNCC2.
What is the InChIKey of 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
The InChIKey is KMIYYGDLQMRBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S.ClH/c15-13-2-1-10-3-5-16-6-4-12(10)14(13)18-8-11-7-17-9-19-11;/h1-2,7,9,16,18H,3-6,8H2;1H.
What are the key properties of 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride has a molecular weight of 330.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(1,3-thiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride is sourced from PubChem (CID 66706610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).