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

C14H10FN3OS3 — CID 3321824

IUPACN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccs1
InChIInChI=1S/C14H10FN3OS3/c15-10-5-3-9(4-6-10)8-21-14-18-17-13(22-14)16-12(19)11-2-1-7-20-11/h1-7H,8H2,(H,16,17,19)
InChIKeySMHDMTXSGJCDDJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.28
Rot. Bonds5

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

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 3321824) has the molecular formula C14H10FN3OS3 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID3321824
Molecular FormulaC14H10FN3OS3
Molecular Weight351.45 g/mol
Exact Mass351.00
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccs1
InChIInChI=1S/C14H10FN3OS3/c15-10-5-3-9(4-6-10)8-21-14-18-17-13(22-14)16-12(19)11-2-1-7-20-11/h1-7H,8H2,(H,16,17,19)
InChIKeySMHDMTXSGJCDDJ-UHFFFAOYSA-N
XLogP4.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
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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Related Compounds

N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 7191282
N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 42805507
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 2536643
3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2542260
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
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
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 3321824) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccs1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is SMHDMTXSGJCDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3OS3/c15-10-5-3-9(4-6-10)8-21-14-18-17-13(22-14)16-12(19)11-2-1-7-20-11/h1-7H,8H2,(H,16,17,19).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 3321824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).