2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole

C14H15ClN2S — CID 79764594

IUPAC2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole
SMILESClc1ncc(CN2CCCc3ccccc3C2)s1
InChIInChI=1S/C14H15ClN2S/c15-14-16-8-13(18-14)10-17-7-3-6-11-4-1-2-5-12(11)9-17/h1-2,4-5,8H,3,6-7,9-10H2
InChIKeyFGPWYCKNYXIJGH-UHFFFAOYSA-N
MW278.81 g/mol
LogP3.74
Rot. Bonds2

About 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole

2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole (PubChem CID 79764594) has the molecular formula C14H15ClN2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole
PubChem CID79764594
Molecular FormulaC14H15ClN2S
Molecular Weight278.81 g/mol
Exact Mass278.06
IUPAC Name2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole
SMILESClc1ncc(CN2CCCc3ccccc3C2)s1
InChIInChI=1S/C14H15ClN2S/c15-14-16-8-13(18-14)10-17-7-3-6-11-4-1-2-5-12(11)9-17/h1-2,4-5,8H,3,6-7,9-10H2
InChIKeyFGPWYCKNYXIJGH-UHFFFAOYSA-N
XLogP3.74
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole?
The IUPAC name of 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole (CID 79764594) is 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole?
The canonical SMILES for 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole is Clc1ncc(CN2CCCc3ccccc3C2)s1.
What is the InChIKey of 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole?
The InChIKey is FGPWYCKNYXIJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S/c15-14-16-8-13(18-14)10-17-7-3-6-11-4-1-2-5-12(11)9-17/h1-2,4-5,8H,3,6-7,9-10H2.
What are the key properties of 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole?
2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole has a molecular weight of 278.81 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 79764594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).