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

C11H17FN2S — CID 103983801

IUPAC4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CC2(F)CCCNCC2)cs1
InChIInChI=1S/C11H17FN2S/c1-9-14-10(8-15-9)7-11(12)3-2-5-13-6-4-11/h8,13H,2-7H2,1H3
InChIKeyJSWCQVCQSODPIT-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.48
Rot. Bonds2

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

4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole (PubChem CID 103983801) has the molecular formula C11H17FN2S and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole
PubChem CID103983801
Molecular FormulaC11H17FN2S
Molecular Weight228.34 g/mol
Exact Mass228.11
IUPAC Name4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CC2(F)CCCNCC2)cs1
InChIInChI=1S/C11H17FN2S/c1-9-14-10(8-15-9)7-11(12)3-2-5-13-6-4-11/h8,13H,2-7H2,1H3
InChIKeyJSWCQVCQSODPIT-UHFFFAOYSA-N
XLogP2.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole (CID 103983801) is 4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole is Cc1nc(CC2(F)CCCNCC2)cs1.
What is the InChIKey of 4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole?
The InChIKey is JSWCQVCQSODPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2S/c1-9-14-10(8-15-9)7-11(12)3-2-5-13-6-4-11/h8,13H,2-7H2,1H3.
What are the key properties of 4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole?
4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole has a molecular weight of 228.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoroazepan-4-yl)methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 103983801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).