N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C16H12FN5O4S — CID 33275313

IUPACN-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(Cn2cc([N+](=O)[O-])ccc2=O)s1
InChIInChI=1S/C16H12FN5O4S/c17-11-3-1-10(2-4-11)7-18-15(24)16-20-19-13(27-16)9-21-8-12(22(25)26)5-6-14(21)23/h1-6,8H,7,9H2,(H,18,24)
InChIKeyIYWVTQGARYXBFL-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.73
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33275313) has the molecular formula C16H12FN5O4S and a molecular weight of 389.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID33275313
Molecular FormulaC16H12FN5O4S
Molecular Weight389.37 g/mol
Exact Mass389.06
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(Cn2cc([N+](=O)[O-])ccc2=O)s1
InChIInChI=1S/C16H12FN5O4S/c17-11-3-1-10(2-4-11)7-18-15(24)16-20-19-13(27-16)9-21-8-12(22(25)26)5-6-14(21)23/h1-6,8H,7,9H2,(H,18,24)
InChIKeyIYWVTQGARYXBFL-UHFFFAOYSA-N
XLogP1.73
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33361378
5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34212874
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one
CID 80608894
5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624993
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55591818
5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55598525
5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30871693
N-[(4-fluorophenyl)methyl]-5-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869666
N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30862654
2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 33275313) is N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(Cn2cc([N+](=O)[O-])ccc2=O)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IYWVTQGARYXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O4S/c17-11-3-1-10(2-4-11)7-18-15(24)16-20-19-13(27-16)9-21-8-12(22(25)26)5-6-14(21)23/h1-6,8H,7,9H2,(H,18,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 389.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33275313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).