2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide

C22H23FN4OS2 — CID 35453123

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H23FN4OS2/c23-18-9-7-16(8-10-18)13-24-20-26-27-21(30-20)29-14-19(28)25-15-22(11-4-12-22)17-5-2-1-3-6-17/h1-3,5-10H,4,11-15H2,(H,24,26)(H,25,28)
InChIKeyAANFJSVCOLYTRT-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.62
Rot. Bonds9

About 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide (PubChem CID 35453123) has the molecular formula C22H23FN4OS2 and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
PubChem CID35453123
Molecular FormulaC22H23FN4OS2
Molecular Weight442.59 g/mol
Exact Mass442.13
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H23FN4OS2/c23-18-9-7-16(8-10-18)13-24-20-26-27-21(30-20)29-14-19(28)25-15-22(11-4-12-22)17-5-2-1-3-6-17/h1-3,5-10H,4,11-15H2,(H,24,26)(H,25,28)
InChIKeyAANFJSVCOLYTRT-UHFFFAOYSA-N
XLogP4.62
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 35160894
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 55525095
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55847075
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 35453237
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 24519650
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42920878
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27067447
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 47057306
N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067497

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide (CID 35453123) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide is O=C(CSc1nnc(NCc2ccc(F)cc2)s1)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The InChIKey is AANFJSVCOLYTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS2/c23-18-9-7-16(8-10-18)13-24-20-26-27-21(30-20)29-14-19(28)25-15-22(11-4-12-22)17-5-2-1-3-6-17/h1-3,5-10H,4,11-15H2,(H,24,26)(H,25,28).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide has a molecular weight of 442.59 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide is sourced from PubChem (CID 35453123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).