N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

C16H15FN6O3S3 — CID 3309837

IUPACN-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESCCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)s1
InChIInChI=1S/C16H15FN6O3S3/c1-2-27-16-23-21-14(29-16)19-11(24)8-28-15-22-20-12(26-15)7-18-13(25)9-5-3-4-6-10(9)17/h3-6H,2,7-8H2,1H3,(H,18,25)(H,19,21,24)
InChIKeyKYZZHNDPODXTMJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.83
Rot. Bonds9

About N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (PubChem CID 3309837) has the molecular formula C16H15FN6O3S3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
PubChem CID3309837
Molecular FormulaC16H15FN6O3S3
Molecular Weight454.53 g/mol
Exact Mass454.04
IUPAC NameN-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESCCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)s1
InChIInChI=1S/C16H15FN6O3S3/c1-2-27-16-23-21-14(29-16)19-11(24)8-28-15-22-20-12(26-15)7-18-13(25)9-5-3-4-6-10(9)17/h3-6H,2,7-8H2,1H3,(H,18,25)(H,19,21,24)
InChIKeyKYZZHNDPODXTMJ-UHFFFAOYSA-N
XLogP2.83
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (CID 3309837) is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)s1.
What is the InChIKey of N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is KYZZHNDPODXTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O3S3/c1-2-27-16-23-21-14(29-16)19-11(24)8-28-15-22-20-12(26-15)7-18-13(25)9-5-3-4-6-10(9)17/h3-6H,2,7-8H2,1H3,(H,18,25)(H,19,21,24).
What are the key properties of N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 454.53 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 3309837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).