2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

C15H17ClN4S — CID 59755882

IUPAC2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESClc1ncc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C15H17ClN4S/c16-15-17-8-10(9-18-15)14-19-12-4-6-20(11-2-1-3-11)7-5-13(12)21-14/h8-9,11H,1-7H2
InChIKeyNGNYCAXHGYNGLH-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.21
Rot. Bonds2

About 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 59755882) has the molecular formula C15H17ClN4S and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID59755882
Molecular FormulaC15H17ClN4S
Molecular Weight320.85 g/mol
Exact Mass320.09
IUPAC Name2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESClc1ncc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C15H17ClN4S/c16-15-17-8-10(9-18-15)14-19-12-4-6-20(11-2-1-3-11)7-5-13(12)21-14/h8-9,11H,1-7H2
InChIKeyNGNYCAXHGYNGLH-UHFFFAOYSA-N
XLogP3.21
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 59755882) is 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is Clc1ncc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1.
What is the InChIKey of 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is NGNYCAXHGYNGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4S/c16-15-17-8-10(9-18-15)14-19-12-4-6-20(11-2-1-3-11)7-5-13(12)21-14/h8-9,11H,1-7H2.
What are the key properties of 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 320.85 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-5-yl)-6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 59755882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).