3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one

C20H28N2O2S — CID 71817845

IUPAC3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1
InChIInChI=1S/C20H28N2O2S/c1-2-18(23)16-9-10-17-19(15-16)25-20(24)22(17)14-8-7-13-21-11-5-3-4-6-12-21/h9-10,15H,2-8,11-14H2,1H3
InChIKeyDQBDGGPNFSFTOA-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.31
Rot. Bonds7

About 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one

3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one (PubChem CID 71817845) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one
PubChem CID71817845
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1
InChIInChI=1S/C20H28N2O2S/c1-2-18(23)16-9-10-17-19(15-16)25-20(24)22(17)14-8-7-13-21-11-5-3-4-6-12-21/h9-10,15H,2-8,11-14H2,1H3
InChIKeyDQBDGGPNFSFTOA-UHFFFAOYSA-N
XLogP4.31
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one (CID 71817845) is 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one is CCC(=O)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1.
What is the InChIKey of 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one?
The InChIKey is DQBDGGPNFSFTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-2-18(23)16-9-10-17-19(15-16)25-20(24)22(17)14-8-7-13-21-11-5-3-4-6-12-21/h9-10,15H,2-8,11-14H2,1H3.
What are the key properties of 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one?
3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one has a molecular weight of 360.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 71817845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).