N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

C17H14FN3O4S2 — CID 7708595

IUPACN-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C17H14FN3O4S2/c1-25-14-8-4-12(5-9-14)15(22)19-16-20-21-17(26-16)27(23,24)10-11-2-6-13(18)7-3-11/h2-9H,10H2,1H3,(H,19,20,22)
InChIKeyWDZDGAJYHNDUDH-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.91
Rot. Bonds6

About N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 7708595) has the molecular formula C17H14FN3O4S2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
PubChem CID7708595
Molecular FormulaC17H14FN3O4S2
Molecular Weight407.45 g/mol
Exact Mass407.04
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C17H14FN3O4S2/c1-25-14-8-4-12(5-9-14)15(22)19-16-20-21-17(26-16)27(23,24)10-11-2-6-13(18)7-3-11/h2-9H,10H2,1H3,(H,19,20,22)
InChIKeyWDZDGAJYHNDUDH-UHFFFAOYSA-N
XLogP2.91
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
4-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 644396
2-fluoro-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 697520
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 745396
(4-methoxyphenyl)-N-{5-[2-(2-{5-[(4-methoxyphenyl)carbonylamino](1,3,4-thiadia zol-2-yl)}ethylthio)ethyl](1,3,4-thiadiazol-2-yl)}carboxamide
CID 3100995
4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 754071
4-Methoxy-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017613
N-(5-{[(4-Fluorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)-3,4-dimethoxybenzamide
CID 20921591
3-fluoro-N-[5-[methyl(p-anisyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921615
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-4-methoxybenzamide
CID 22518170
2-Fluoro-N-{5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-benzamide
CID 24792708
N-(5-(4-methoxybenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 42805643

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 7708595) is N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The InChIKey is WDZDGAJYHNDUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S2/c1-25-14-8-4-12(5-9-14)15(22)19-16-20-21-17(26-16)27(23,24)10-11-2-6-13(18)7-3-11/h2-9H,10H2,1H3,(H,19,20,22).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 407.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 7708595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).