N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide

C19H23FN4O2S — CID 1395695

IUPACN'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide
SMILESO=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C19H23FN4O2S/c20-15-8-6-13(7-9-15)12-21-16(25)10-11-17(26)22-19-24-23-18(27-19)14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,21,25)(H,22,24,26)
InChIKeyUWODRULKRCROHN-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.76
Rot. Bonds7

About N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide

N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide (PubChem CID 1395695) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide.

Molecular Properties

Compound NameN'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide
PubChem CID1395695
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC NameN'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide
SMILESO=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C19H23FN4O2S/c20-15-8-6-13(7-9-15)12-21-16(25)10-11-17(26)22-19-24-23-18(27-19)14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,21,25)(H,22,24,26)
InChIKeyUWODRULKRCROHN-UHFFFAOYSA-N
XLogP3.76
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6468720
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6471275
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 6497453
1-benzyl-N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24818097
N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 946556
N-(2-chlorobenzyl)-N'-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]butanediamide
CID 1398193
N-Benzyl-N'-(5-cyclohexyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1399783
4-[4-(4-chlorobenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 4036170
4-(4-benzylpiperazin-1-yl)-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 663598
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(thiophen-2-ylmethyl)butanediamide
CID 663765
N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(4-fluorobenzyl)piperazin-1-yl]-4-oxobutanamide
CID 1389055

Frequently Asked Questions

What is the IUPAC name of N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide?
The IUPAC name of N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide (CID 1395695) is N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide.
What is the SMILES notation for N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide?
The canonical SMILES for N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide is O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCc1ccc(F)cc1.
What is the InChIKey of N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide?
The InChIKey is UWODRULKRCROHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S/c20-15-8-6-13(7-9-15)12-21-16(25)10-11-17(26)22-19-24-23-18(27-19)14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,21,25)(H,22,24,26).
What are the key properties of N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide?
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide has a molecular weight of 390.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanediamide is sourced from PubChem (CID 1395695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).