4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile

C17H20N4S2 — CID 99808974

IUPAC4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile
SMILESC[C@@H](Sc1nnc(NC2CCCCC2)s1)c1ccc(C#N)cc1
InChIInChI=1S/C17H20N4S2/c1-12(14-9-7-13(11-18)8-10-14)22-17-21-20-16(23-17)19-15-5-3-2-4-6-15/h7-10,12,15H,2-6H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyAFNXJWQZDWAGPQ-GFCCVEGCSA-N
MW344.51 g/mol
LogP5.01
Rot. Bonds5

About 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile

4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile (PubChem CID 99808974) has the molecular formula C17H20N4S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile
PubChem CID99808974
Molecular FormulaC17H20N4S2
Molecular Weight344.51 g/mol
Exact Mass344.11
IUPAC Name4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile
SMILESC[C@@H](Sc1nnc(NC2CCCCC2)s1)c1ccc(C#N)cc1
InChIInChI=1S/C17H20N4S2/c1-12(14-9-7-13(11-18)8-10-14)22-17-21-20-16(23-17)19-15-5-3-2-4-6-15/h7-10,12,15H,2-6H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyAFNXJWQZDWAGPQ-GFCCVEGCSA-N
XLogP5.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile?
The IUPAC name of 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile (CID 99808974) is 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile?
The canonical SMILES for 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile is C[C@@H](Sc1nnc(NC2CCCCC2)s1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile?
The InChIKey is AFNXJWQZDWAGPQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N4S2/c1-12(14-9-7-13(11-18)8-10-14)22-17-21-20-16(23-17)19-15-5-3-2-4-6-15/h7-10,12,15H,2-6H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile?
4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile has a molecular weight of 344.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]benzonitrile is sourced from PubChem (CID 99808974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).