2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C13H20N2O2S — CID 64978052

IUPAC2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCC1CN(c2nc3c(s2)CCCC3O)CCCO1
InChIInChI=1S/C13H20N2O2S/c1-9-8-15(6-3-7-17-9)13-14-12-10(16)4-2-5-11(12)18-13/h9-10,16H,2-8H2,1H3
InChIKeyZICIBHHGKXHGJH-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.13
Rot. Bonds1

About 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 64978052) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID64978052
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCC1CN(c2nc3c(s2)CCCC3O)CCCO1
InChIInChI=1S/C13H20N2O2S/c1-9-8-15(6-3-7-17-9)13-14-12-10(16)4-2-5-11(12)18-13/h9-10,16H,2-8H2,1H3
InChIKeyZICIBHHGKXHGJH-UHFFFAOYSA-N
XLogP2.13
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol with MolForge

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Related Compounds

N-methyl-2-(2-methylmorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976705
2-(3-methoxypiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 102968473
2-(4-propan-2-ylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977470
2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64978094
2-(4-ethoxypiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977412
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977521
2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977397
[4-chloro-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazol-5-yl]methanol
CID 80693113
1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one
CID 64978091
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 65322398
2-(2,6-dimethylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977637
methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 106697593

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 64978052) is 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is CC1CN(c2nc3c(s2)CCCC3O)CCCO1.
What is the InChIKey of 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is ZICIBHHGKXHGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-8-15(6-3-7-17-9)13-14-12-10(16)4-2-5-11(12)18-13/h9-10,16H,2-8H2,1H3.
What are the key properties of 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 268.38 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 64978052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).