4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole

C16H20N2O2S2 — CID 888109

IUPAC4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C16H20N2O2S2/c1-13-17-16(12-21-13)14-6-8-15(9-7-14)22(19,20)18-10-4-2-3-5-11-18/h6-9,12H,2-5,10-11H2,1H3
InChIKeyFCYOAPTUXGTPFI-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.68
Rot. Bonds3

About 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole

4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole (PubChem CID 888109) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole
PubChem CID888109
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C16H20N2O2S2/c1-13-17-16(12-21-13)14-6-8-15(9-7-14)22(19,20)18-10-4-2-3-5-11-18/h6-9,12H,2-5,10-11H2,1H3
InChIKeyFCYOAPTUXGTPFI-UHFFFAOYSA-N
XLogP3.68
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole (CID 888109) is 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole is Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1.
What is the InChIKey of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole?
The InChIKey is FCYOAPTUXGTPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-13-17-16(12-21-13)14-6-8-15(9-7-14)22(19,20)18-10-4-2-3-5-11-18/h6-9,12H,2-5,10-11H2,1H3.
What are the key properties of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole?
4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole has a molecular weight of 336.48 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 888109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).