3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride

C22H33ClN2O2S — CID 71818438

IUPAC3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCCN1CCCCCC1.Cl
InChIInChI=1S/C22H32N2O2S.ClH/c1-2-20(25)18-11-12-19-21(17-18)27-22(26)24(19)16-10-6-5-9-15-23-13-7-3-4-8-14-23;/h11-12,17H,2-10,13-16H2,1H3;1H
InChIKeyCGXNVWNPEPKTKD-UHFFFAOYSA-N
MW425.04 g/mol
LogP5.51
Rot. Bonds9

About 3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride

3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 71818438) has the molecular formula C22H33ClN2O2S and a molecular weight of 425.04 g/mol. Its IUPAC name is 3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
PubChem CID71818438
Molecular FormulaC22H33ClN2O2S
Molecular Weight425.04 g/mol
Exact Mass424.20
IUPAC Name3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCCN1CCCCCC1.Cl
InChIInChI=1S/C22H32N2O2S.ClH/c1-2-20(25)18-11-12-19-21(17-18)27-22(26)24(19)16-10-6-5-9-15-23-13-7-3-4-8-14-23;/h11-12,17H,2-10,13-16H2,1H3;1H
InChIKeyCGXNVWNPEPKTKD-UHFFFAOYSA-N
XLogP5.51
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.04
LogP ≤ 55.51
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-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride (CID 71818438) is 3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride is CCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCCN1CCCCCC1.Cl.
What is the InChIKey of 3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is CGXNVWNPEPKTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S.ClH/c1-2-20(25)18-11-12-19-21(17-18)27-22(26)24(19)16-10-6-5-9-15-23-13-7-3-4-8-14-23;/h11-12,17H,2-10,13-16H2,1H3;1H.
What are the key properties of 3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride?
3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 425.04 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 71818438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).