4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

C18H24N4O2S — CID 70707567

IUPAC4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
SMILESOC1(CN2CCCC2)COCCN(c2nnc(-c3ccccc3)s2)C1
InChIInChI=1S/C18H24N4O2S/c23-18(12-21-8-4-5-9-21)13-22(10-11-24-14-18)17-20-19-16(25-17)15-6-2-1-3-7-15/h1-3,6-7,23H,4-5,8-14H2
InChIKeyVKGDOLHSOWJKSY-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.87
Rot. Bonds4

About 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol (PubChem CID 70707567) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
PubChem CID70707567
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
SMILESOC1(CN2CCCC2)COCCN(c2nnc(-c3ccccc3)s2)C1
InChIInChI=1S/C18H24N4O2S/c23-18(12-21-8-4-5-9-21)13-22(10-11-24-14-18)17-20-19-16(25-17)15-6-2-1-3-7-15/h1-3,6-7,23H,4-5,8-14H2
InChIKeyVKGDOLHSOWJKSY-UHFFFAOYSA-N
XLogP1.87
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
The IUPAC name of 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol (CID 70707567) is 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
The canonical SMILES for 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol is OC1(CN2CCCC2)COCCN(c2nnc(-c3ccccc3)s2)C1.
What is the InChIKey of 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
The InChIKey is VKGDOLHSOWJKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c23-18(12-21-8-4-5-9-21)13-22(10-11-24-14-18)17-20-19-16(25-17)15-6-2-1-3-7-15/h1-3,6-7,23H,4-5,8-14H2.
What are the key properties of 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol has a molecular weight of 360.48 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 70707567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).