3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one

C22H24N2O2S — CID 25196534

IUPAC3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIInChI=1S/C22H24N2O2S/c25-21(17-8-4-3-5-9-17)18-10-11-19-20(16-18)27-22(26)24(19)15-14-23-12-6-1-2-7-13-23/h3-5,8-11,16H,1-2,6-7,12-15H2
InChIKeySNUDTLFHTMHYMB-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.17
Rot. Bonds5

About 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one

3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one (PubChem CID 25196534) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
PubChem CID25196534
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIInChI=1S/C22H24N2O2S/c25-21(17-8-4-3-5-9-17)18-10-11-19-20(16-18)27-22(26)24(19)15-14-23-12-6-1-2-7-13-23/h3-5,8-11,16H,1-2,6-7,12-15H2
InChIKeySNUDTLFHTMHYMB-UHFFFAOYSA-N
XLogP4.17
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one (CID 25196534) is 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one is O=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one?
The InChIKey is SNUDTLFHTMHYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-21(17-8-4-3-5-9-17)18-10-11-19-20(16-18)27-22(26)24(19)15-14-23-12-6-1-2-7-13-23/h3-5,8-11,16H,1-2,6-7,12-15H2.
What are the key properties of 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one?
3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one has a molecular weight of 380.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 25196534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).