N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C18H19FN4S3 — CID 9402313

IUPACN-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-c2nc(CSc3nnc(NC4CCCCC4)s3)cs2)cc1
InChIInChI=1S/C18H19FN4S3/c19-13-8-6-12(7-9-13)16-20-15(10-24-16)11-25-18-23-22-17(26-18)21-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H,21,22)
InChIKeyHITQGZXCOKNOEL-UHFFFAOYSA-N
MW406.58 g/mol
LogP5.84
Rot. Bonds6

About N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 9402313) has the molecular formula C18H19FN4S3 and a molecular weight of 406.58 g/mol. Its IUPAC name is N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID9402313
Molecular FormulaC18H19FN4S3
Molecular Weight406.58 g/mol
Exact Mass406.08
IUPAC NameN-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-c2nc(CSc3nnc(NC4CCCCC4)s3)cs2)cc1
InChIInChI=1S/C18H19FN4S3/c19-13-8-6-12(7-9-13)16-20-15(10-24-16)11-25-18-23-22-17(26-18)21-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H,21,22)
InChIKeyHITQGZXCOKNOEL-UHFFFAOYSA-N
XLogP5.84
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 9402313) is N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(-c2nc(CSc3nnc(NC4CCCCC4)s3)cs2)cc1.
What is the InChIKey of N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is HITQGZXCOKNOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4S3/c19-13-8-6-12(7-9-13)16-20-15(10-24-16)11-25-18-23-22-17(26-18)21-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H,21,22).
What are the key properties of N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 406.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9402313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).