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

C18H16FN5O2S2 — CID 18578470

IUPACN-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NC(=O)Nc2ccccc2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O2S2/c19-13-8-6-12(7-9-13)10-20-15(25)11-27-18-24-23-17(28-18)22-16(26)21-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,25)(H2,21,22,23,26)
InChIKeyYISKUHZYGKYNPB-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.73
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 18578470) has the molecular formula C18H16FN5O2S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID18578470
Molecular FormulaC18H16FN5O2S2
Molecular Weight417.49 g/mol
Exact Mass417.07
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NC(=O)Nc2ccccc2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O2S2/c19-13-8-6-12(7-9-13)10-20-15(25)11-27-18-24-23-17(28-18)22-16(26)21-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,25)(H2,21,22,23,26)
InChIKeyYISKUHZYGKYNPB-UHFFFAOYSA-N
XLogP3.73
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 18578470) is N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NC(=O)Nc2ccccc2)s1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is YISKUHZYGKYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S2/c19-13-8-6-12(7-9-13)10-20-15(25)11-27-18-24-23-17(28-18)22-16(26)21-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,25)(H2,21,22,23,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 417.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).