N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide

C16H12FN7O2S2 — CID 30862654

IUPACN-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(Cn2nnn(-c3cccs3)c2=O)s1
InChIInChI=1S/C16H12FN7O2S2/c17-11-5-3-10(4-6-11)8-18-14(25)15-20-19-12(28-15)9-23-16(26)24(22-21-23)13-2-1-7-27-13/h1-7H,8-9H2,(H,18,25)
InChIKeyXHLLFAQEQNWXPU-UHFFFAOYSA-N
MW417.45 g/mol
LogP1.46
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30862654) has the molecular formula C16H12FN7O2S2 and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID30862654
Molecular FormulaC16H12FN7O2S2
Molecular Weight417.45 g/mol
Exact Mass417.05
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(Cn2nnn(-c3cccs3)c2=O)s1
InChIInChI=1S/C16H12FN7O2S2/c17-11-5-3-10(4-6-11)8-18-14(25)15-20-19-12(28-15)9-23-16(26)24(22-21-23)13-2-1-7-27-13/h1-7H,8-9H2,(H,18,25)
InChIKeyXHLLFAQEQNWXPU-UHFFFAOYSA-N
XLogP1.46
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 18131472
N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33361378
N-[(4-chlorophenyl)methyl]-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 17444690
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
N-(4-fluorophenyl)-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 8006706
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
(4-fluorophenyl)methyl-methyl-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]azanium
CID 9241476
N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593628
N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55591818
N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33275313
N-[(4-fluorophenyl)methyl]-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42891438
5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30871693

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 30862654) is N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(Cn2nnn(-c3cccs3)c2=O)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XHLLFAQEQNWXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN7O2S2/c17-11-5-3-10(4-6-11)8-18-14(25)15-20-19-12(28-15)9-23-16(26)24(22-21-23)13-2-1-7-27-13/h1-7H,8-9H2,(H,18,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30862654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).