2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole

C11H17ClN2S — CID 130552539

IUPAC2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole
SMILESCC1CCCCCN1Cc1csc(Cl)n1
InChIInChI=1S/C11H17ClN2S/c1-9-5-3-2-4-6-14(9)7-10-8-15-11(12)13-10/h8-9H,2-7H2,1H3
InChIKeyATHFRZHTMQJPQD-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.56
Rot. Bonds2

About 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole

2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole (PubChem CID 130552539) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole
PubChem CID130552539
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole
SMILESCC1CCCCCN1Cc1csc(Cl)n1
InChIInChI=1S/C11H17ClN2S/c1-9-5-3-2-4-6-14(9)7-10-8-15-11(12)13-10/h8-9H,2-7H2,1H3
InChIKeyATHFRZHTMQJPQD-UHFFFAOYSA-N
XLogP3.56
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole (CID 130552539) is 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole is CC1CCCCCN1Cc1csc(Cl)n1.
What is the InChIKey of 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole?
The InChIKey is ATHFRZHTMQJPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-9-5-3-2-4-6-14(9)7-10-8-15-11(12)13-10/h8-9H,2-7H2,1H3.
What are the key properties of 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole?
2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole has a molecular weight of 244.79 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 130552539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).