3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile

C20H25N5OS — CID 53323110

IUPAC3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCOc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C20H25N5OS/c1-26-18-12-15(14-21)11-16(13-18)19-22-23-20(27-19)25-9-5-17(6-10-25)24-7-3-2-4-8-24/h11-13,17H,2-10H2,1H3
InChIKeyUXPFKVWGFWHHFQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.54
Rot. Bonds4

About 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile

3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 53323110) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
PubChem CID53323110
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCOc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C20H25N5OS/c1-26-18-12-15(14-21)11-16(13-18)19-22-23-20(27-19)25-9-5-17(6-10-25)24-7-3-2-4-8-24/h11-13,17H,2-10H2,1H3
InChIKeyUXPFKVWGFWHHFQ-UHFFFAOYSA-N
XLogP3.54
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?
The IUPAC name of 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile (CID 53323110) is 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile is COc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1.
What is the InChIKey of 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?
The InChIKey is UXPFKVWGFWHHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-26-18-12-15(14-21)11-16(13-18)19-22-23-20(27-19)25-9-5-17(6-10-25)24-7-3-2-4-8-24/h11-13,17H,2-10H2,1H3.
What are the key properties of 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?
3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 383.52 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 53323110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).