N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

C15H18FN3OS2 — CID 921781

IUPACN-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1
InChIInChI=1S/C15H18FN3OS2/c1-10(2)7-13(20)17-15-19-18-14(22-15)9-21-8-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,17,19,20)
InChIKeyXHSWSFHANDPXHW-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.10
Rot. Bonds7

About N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 921781) has the molecular formula C15H18FN3OS2 and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID921781
Molecular FormulaC15H18FN3OS2
Molecular Weight339.46 g/mol
Exact Mass339.09
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1
InChIInChI=1S/C15H18FN3OS2/c1-10(2)7-13(20)17-15-19-18-14(22-15)9-21-8-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,17,19,20)
InChIKeyXHSWSFHANDPXHW-UHFFFAOYSA-N
XLogP4.10
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
2,2-Dimethyl-N-(5-phenethyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 821488
N-[5-(pentan-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 975548
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-phenylmethanesulfonyl-acetamide
CID 1091332
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3120394
3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 3158290
2-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3254349
3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3979946
N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)pivalamide
CID 4305235
N-{5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}butanamide
CID 6290772
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-3-phenylmethanesulfonyl-propionamide
CID 6488988
N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide;hydrochloride
CID 23724219

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 921781) is N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is XHSWSFHANDPXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS2/c1-10(2)7-13(20)17-15-19-18-14(22-15)9-21-8-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,17,19,20).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 339.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 921781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).