oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

C19H24N4O2S — CID 25266387

IUPACoxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C19H24N4O2S/c24-18(16-7-13-25-14-8-16)22-9-4-10-23(12-11-22)19-20-17(21-26-19)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2
InChIKeyIESZJRXOTMALFU-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.67
Rot. Bonds3

About oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 25266387) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID25266387
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Nameoxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C19H24N4O2S/c24-18(16-7-13-25-14-8-16)22-9-4-10-23(12-11-22)19-20-17(21-26-19)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2
InChIKeyIESZJRXOTMALFU-UHFFFAOYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (CID 25266387) is oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is O=C(C1CCOCC1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IESZJRXOTMALFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c24-18(16-7-13-25-14-8-16)22-9-4-10-23(12-11-22)19-20-17(21-26-19)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2.
What are the key properties of oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 372.49 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 25266387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).