(6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane

C15H16Cl2N2OS — CID 67123388

IUPAC(6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane
SMILESClc1ccc([C@@H]2OCCNC[C@H]2Cc2nccs2)cc1Cl
InChIInChI=1S/C15H16Cl2N2OS/c16-12-2-1-10(7-13(12)17)15-11(9-18-3-5-20-15)8-14-19-4-6-21-14/h1-2,4,6-7,11,15,18H,3,5,8-9H2/t11-,15+/m1/s1
InChIKeyHVKZVUVBXQMWFA-ABAIWWIYSA-N
MW343.28 g/mol
LogP3.97
Rot. Bonds3

About (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane

(6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane (PubChem CID 67123388) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane
PubChem CID67123388
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC Name(6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane
SMILESClc1ccc([C@@H]2OCCNC[C@H]2Cc2nccs2)cc1Cl
InChIInChI=1S/C15H16Cl2N2OS/c16-12-2-1-10(7-13(12)17)15-11(9-18-3-5-20-15)8-14-19-4-6-21-14/h1-2,4,6-7,11,15,18H,3,5,8-9H2/t11-,15+/m1/s1
InChIKeyHVKZVUVBXQMWFA-ABAIWWIYSA-N
XLogP3.97
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane (CID 67123388) is (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane is Clc1ccc([C@@H]2OCCNC[C@H]2Cc2nccs2)cc1Cl.
What is the InChIKey of (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane?
The InChIKey is HVKZVUVBXQMWFA-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c16-12-2-1-10(7-13(12)17)15-11(9-18-3-5-20-15)8-14-19-4-6-21-14/h1-2,4,6-7,11,15,18H,3,5,8-9H2/t11-,15+/m1/s1.
What are the key properties of (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane?
(6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane has a molecular weight of 343.28 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 67123388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).