(4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H20N4O2S2 — CID 7485798

IUPAC(4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESN#Cc1ccc(COC(=O)CSc2nnc(NC3CCCCC3)s2)cc1
InChIInChI=1S/C18H20N4O2S2/c19-10-13-6-8-14(9-7-13)11-24-16(23)12-25-18-22-21-17(26-18)20-15-4-2-1-3-5-15/h6-9,15H,1-5,11-12H2,(H,20,21)
InChIKeyVQLGRYOZLVCKGZ-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.99
Rot. Bonds7

About (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

(4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7485798) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7485798
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name(4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESN#Cc1ccc(COC(=O)CSc2nnc(NC3CCCCC3)s2)cc1
InChIInChI=1S/C18H20N4O2S2/c19-10-13-6-8-14(9-7-13)11-24-16(23)12-25-18-22-21-17(26-18)20-15-4-2-1-3-5-15/h6-9,15H,1-5,11-12H2,(H,20,21)
InChIKeyVQLGRYOZLVCKGZ-UHFFFAOYSA-N
XLogP3.99
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7485798) is (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is N#Cc1ccc(COC(=O)CSc2nnc(NC3CCCCC3)s2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is VQLGRYOZLVCKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c19-10-13-6-8-14(9-7-13)11-24-16(23)12-25-18-22-21-17(26-18)20-15-4-2-1-3-5-15/h6-9,15H,1-5,11-12H2,(H,20,21).
What are the key properties of (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
(4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 388.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7485798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).