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

C22H27ClN2OS — CID 25196536

IUPAC3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=c1sc2cc(Cc3ccccc3)ccc2n1CCN1CCCCCC1
InChIInChI=1S/C22H26N2OS.ClH/c25-22-24(15-14-23-12-6-1-2-7-13-23)20-11-10-19(17-21(20)26-22)16-18-8-4-3-5-9-18;/h3-5,8-11,17H,1-2,6-7,12-16H2;1H
InChIKeyZDMAYCUQHJUMLR-UHFFFAOYSA-N
MW402.99 g/mol
LogP4.95
Rot. Bonds5

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

3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 25196536) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride
PubChem CID25196536
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC Name3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=c1sc2cc(Cc3ccccc3)ccc2n1CCN1CCCCCC1
InChIInChI=1S/C22H26N2OS.ClH/c25-22-24(15-14-23-12-6-1-2-7-13-23)20-11-10-19(17-21(20)26-22)16-18-8-4-3-5-9-18;/h3-5,8-11,17H,1-2,6-7,12-16H2;1H
InChIKeyZDMAYCUQHJUMLR-UHFFFAOYSA-N
XLogP4.95
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.99
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
CID 59630065
3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
CID 59630101
2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid
CID 123398400
3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
CID 25196534
3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride
CID 171827386
3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
CID 71818285
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride
CID 171827451
N-[2-oxo-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-6-yl]naphthalene-2-sulfonamide
CID 118732429
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride (CID 25196536) is 3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride is Cl.O=c1sc2cc(Cc3ccccc3)ccc2n1CCN1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is ZDMAYCUQHJUMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS.ClH/c25-22-24(15-14-23-12-6-1-2-7-13-23)20-11-10-19(17-21(20)26-22)16-18-8-4-3-5-9-18;/h3-5,8-11,17H,1-2,6-7,12-16H2;1H.
What are the key properties of 3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride?
3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 402.99 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 25196536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).