3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H18FN5O3S2 — CID 2542260

IUPAC3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C20H18FN5O3S2/c1-11(27)22-16-7-14(8-17(9-16)23-12(2)28)18(29)24-19-25-26-20(31-19)30-10-13-3-5-15(21)6-4-13/h3-9H,10H2,1-2H3,(H,22,27)(H,23,28)(H,24,25,29)
InChIKeyQVBLRNIHVQDHEC-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.14
Rot. Bonds7

About 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2542260) has the molecular formula C20H18FN5O3S2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2542260
Molecular FormulaC20H18FN5O3S2
Molecular Weight459.53 g/mol
Exact Mass459.08
IUPAC Name3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C20H18FN5O3S2/c1-11(27)22-16-7-14(8-17(9-16)23-12(2)28)18(29)24-19-25-26-20(31-19)30-10-13-3-5-15(21)6-4-13/h3-9H,10H2,1-2H3,(H,22,27)(H,23,28)(H,24,25,29)
InChIKeyQVBLRNIHVQDHEC-UHFFFAOYSA-N
XLogP4.14
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
3,5-dichloro-4-ethoxy-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3323141
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17421080
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 8800529
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2469636
5-bromo-2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16549522
4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 30582501
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533
2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 2536643
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 4108112

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 2542260) is 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c1.
What is the InChIKey of 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is QVBLRNIHVQDHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S2/c1-11(27)22-16-7-14(8-17(9-16)23-12(2)28)18(29)24-19-25-26-20(31-19)30-10-13-3-5-15(21)6-4-13/h3-9H,10H2,1-2H3,(H,22,27)(H,23,28)(H,24,25,29).
What are the key properties of 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 459.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2542260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).