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

C18H26N2O2S — CID 59630065

IUPAC3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(CCCO)ccc2n1CCN1CCCCCC1
InChIInChI=1S/C18H26N2O2S/c21-13-5-6-15-7-8-16-17(14-15)23-18(22)20(16)12-11-19-9-3-1-2-4-10-19/h7-8,14,21H,1-6,9-13H2
InChIKeyDHPSNZMSULXNBM-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.86
Rot. Bonds6

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

3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one (PubChem CID 59630065) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
PubChem CID59630065
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(CCCO)ccc2n1CCN1CCCCCC1
InChIInChI=1S/C18H26N2O2S/c21-13-5-6-15-7-8-16-17(14-15)23-18(22)20(16)12-11-19-9-3-1-2-4-10-19/h7-8,14,21H,1-6,9-13H2
InChIKeyDHPSNZMSULXNBM-UHFFFAOYSA-N
XLogP2.86
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
CID 59630101
3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
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-benzyl-1,3-benzothiazol-2-one;hydrochloride
CID 25196536
3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
CID 25196534
3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride
CID 171827451
3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride
CID 171827386
6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
CID 19437812
3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
CID 71818438
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-one
CID 19437793
3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
CID 71818285

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one (CID 59630065) is 3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one is O=c1sc2cc(CCCO)ccc2n1CCN1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one?
The InChIKey is DHPSNZMSULXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c21-13-5-6-15-7-8-16-17(14-15)23-18(22)20(16)12-11-19-9-3-1-2-4-10-19/h7-8,14,21H,1-6,9-13H2.
What are the key properties of 3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one?
3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one has a molecular weight of 334.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 59630065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).