5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole

C10H15ClN2S — CID 2764469

IUPAC5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole
SMILESClc1ncc(CN2CCCCCC2)s1
InChIInChI=1S/C10H15ClN2S/c11-10-12-7-9(14-10)8-13-5-3-1-2-4-6-13/h7H,1-6,8H2
InChIKeyXNLFSVRNYLIVEH-UHFFFAOYSA-N
MW230.76 g/mol
LogP3.17
Rot. Bonds2

About 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole

5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole (PubChem CID 2764469) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole
PubChem CID2764469
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole
SMILESClc1ncc(CN2CCCCCC2)s1
InChIInChI=1S/C10H15ClN2S/c11-10-12-7-9(14-10)8-13-5-3-1-2-4-6-13/h7H,1-6,8H2
InChIKeyXNLFSVRNYLIVEH-UHFFFAOYSA-N
XLogP3.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole?
The IUPAC name of 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole (CID 2764469) is 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole?
The canonical SMILES for 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole is Clc1ncc(CN2CCCCCC2)s1.
What is the InChIKey of 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole?
The InChIKey is XNLFSVRNYLIVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S/c11-10-12-7-9(14-10)8-13-5-3-1-2-4-6-13/h7H,1-6,8H2.
What are the key properties of 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole?
5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole has a molecular weight of 230.76 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-2-chloro-1,3-thiazole is sourced from PubChem (CID 2764469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).