(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone

C20H22N4O2S — CID 91920115

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCCCCC2c2nnc(-c3ccccc3)o2)s1
InChIInChI=1S/C20H22N4O2S/c1-13-17(27-14(2)21-13)20(25)24-12-8-4-7-11-16(24)19-23-22-18(26-19)15-9-5-3-6-10-15/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3
InChIKeyIVQYKBMHOXZVFZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.57
Rot. Bonds3

About (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone (PubChem CID 91920115) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone
PubChem CID91920115
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCCCCC2c2nnc(-c3ccccc3)o2)s1
InChIInChI=1S/C20H22N4O2S/c1-13-17(27-14(2)21-13)20(25)24-12-8-4-7-11-16(24)19-23-22-18(26-19)15-9-5-3-6-10-15/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3
InChIKeyIVQYKBMHOXZVFZ-UHFFFAOYSA-N
XLogP4.57
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone (CID 91920115) is (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone is Cc1nc(C)c(C(=O)N2CCCCCC2c2nnc(-c3ccccc3)o2)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone?
The InChIKey is IVQYKBMHOXZVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-17(27-14(2)21-13)20(25)24-12-8-4-7-11-16(24)19-23-22-18(26-19)15-9-5-3-6-10-15/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone has a molecular weight of 382.49 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone is sourced from PubChem (CID 91920115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).