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

C16H19FN4O2S — CID 1398096

IUPACN-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C16H19FN4O2S/c1-10(2)15-20-21-16(24-15)19-14(23)8-7-13(22)18-9-11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,18,22)(H,19,21,23)
InChIKeyDMQLHYKVDIRNQG-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.84
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 1398096) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID1398096
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC NameN-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C16H19FN4O2S/c1-10(2)15-20-21-16(24-15)19-14(23)8-7-13(22)18-9-11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,18,22)(H,19,21,23)
InChIKeyDMQLHYKVDIRNQG-UHFFFAOYSA-N
XLogP2.84
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[N'-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]carbamimidoyl]-3-[1-(3-fluorophenyl)ethyl]urea;dihydrochloride
CID 168281745
Butyl {5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl}carbamate
CID 2948843
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
2-ethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1402671

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (CID 1398096) is N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc(F)cc2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is DMQLHYKVDIRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c1-10(2)15-20-21-16(24-15)19-14(23)8-7-13(22)18-9-11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,18,22)(H,19,21,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 350.42 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 1398096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).