4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

C19H24FN3OS — CID 4160336

IUPAC4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H24FN3OS/c1-2-3-4-13-5-7-14(8-6-13)17(24)21-19-23-22-18(25-19)15-9-11-16(20)12-10-15/h9-14H,2-8H2,1H3,(H,21,23,24)
InChIKeyDVDSYPZNIDNRRZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.28
Rot. Bonds6

About 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 4160336) has the molecular formula C19H24FN3OS and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
PubChem CID4160336
Molecular FormulaC19H24FN3OS
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H24FN3OS/c1-2-3-4-13-5-7-14(8-6-13)17(24)21-19-23-22-18(25-19)15-9-11-16(20)12-10-15/h9-14H,2-8H2,1H3,(H,21,23,24)
InChIKeyDVDSYPZNIDNRRZ-UHFFFAOYSA-N
XLogP5.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide (CID 4160336) is 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)CC1.
What is the InChIKey of 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?
The InChIKey is DVDSYPZNIDNRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3OS/c1-2-3-4-13-5-7-14(8-6-13)17(24)21-19-23-22-18(25-19)15-9-11-16(20)12-10-15/h9-14H,2-8H2,1H3,(H,21,23,24).
What are the key properties of 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?
4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 4160336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).