[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate

C23H31N3O2S — CID 67941421

IUPAC[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate
SMILESCCCCCCCc1nnc(-c2ccc(OC(=O)[C@@H](C)[C@H](C#N)CCC)cc2)s1
InChIInChI=1S/C23H31N3O2S/c1-4-6-7-8-9-11-21-25-26-22(29-21)18-12-14-20(15-13-18)28-23(27)17(3)19(16-24)10-5-2/h12-15,17,19H,4-11H2,1-3H3/t17-,19-/m0/s1
InChIKeyXKJIBGTXXXDCFX-HKUYNNGSSA-N
MW413.59 g/mol
LogP6.20
Rot. Bonds12

About [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate

[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate (PubChem CID 67941421) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate.

Molecular Properties

Compound Name[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate
PubChem CID67941421
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate
SMILESCCCCCCCc1nnc(-c2ccc(OC(=O)[C@@H](C)[C@H](C#N)CCC)cc2)s1
InChIInChI=1S/C23H31N3O2S/c1-4-6-7-8-9-11-21-25-26-22(29-21)18-12-14-20(15-13-18)28-23(27)17(3)19(16-24)10-5-2/h12-15,17,19H,4-11H2,1-3H3/t17-,19-/m0/s1
InChIKeyXKJIBGTXXXDCFX-HKUYNNGSSA-N
XLogP6.20
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate
CID 10393046
[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 57267932
2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate
CID 54094191
2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037405
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
CID 19979815
2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 54061444

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate?
The IUPAC name of [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate (CID 67941421) is [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate.
What is the SMILES notation for [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate?
The canonical SMILES for [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate is CCCCCCCc1nnc(-c2ccc(OC(=O)[C@@H](C)[C@H](C#N)CCC)cc2)s1.
What is the InChIKey of [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate?
The InChIKey is XKJIBGTXXXDCFX-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-4-6-7-8-9-11-21-25-26-22(29-21)18-12-14-20(15-13-18)28-23(27)17(3)19(16-24)10-5-2/h12-15,17,19H,4-11H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate?
[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate has a molecular weight of 413.59 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate is sourced from PubChem (CID 67941421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).