(6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane

C18H18N2O2S — CID 75536962

IUPAC(6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane
SMILESc1ccc(O[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-6-14(7-3-1)22-15-12-20(10-11-21-13-15)18-19-16-8-4-5-9-17(16)23-18/h1-9,15H,10-13H2/t15-/m1/s1
InChIKeyUQVMFGXCXWSWGY-OAHLLOKOSA-N
MW326.42 g/mol
LogP3.58
Rot. Bonds3

About (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane

(6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane (PubChem CID 75536962) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane
PubChem CID75536962
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane
SMILESc1ccc(O[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-6-14(7-3-1)22-15-12-20(10-11-21-13-15)18-19-16-8-4-5-9-17(16)23-18/h1-9,15H,10-13H2/t15-/m1/s1
InChIKeyUQVMFGXCXWSWGY-OAHLLOKOSA-N
XLogP3.58
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(6R)-4-(1,3-benzothiazol-2-yl)-1,4-oxazepan-6-yl] N-(4-methoxyphenyl)carbamate
CID 75367771
4-(1,3-benzothiazol-2-yl)-2-hydroxysulfanylmorpholine
CID 19364528
4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133117010
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 71796080
2-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-1,3-benzothiazole
CID 146102282
4-(1,3-benzothiazol-2-yl)-2-(1,3-thiazol-2-yl)morpholine
CID 86774924

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane?
The IUPAC name of (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane (CID 75536962) is (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane.
What is the SMILES notation for (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane?
The canonical SMILES for (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane is c1ccc(O[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane?
The InChIKey is UQVMFGXCXWSWGY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-6-14(7-3-1)22-15-12-20(10-11-21-13-15)18-19-16-8-4-5-9-17(16)23-18/h1-9,15H,10-13H2/t15-/m1/s1.
What are the key properties of (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane?
(6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane has a molecular weight of 326.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane is sourced from PubChem (CID 75536962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).