N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

C25H21FN4O3S — CID 46332296

IUPACN-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1OCc1nnc(C(=O)Nc2cccc(C(=O)NCc3ccccc3F)c2)s1
InChIInChI=1S/C25H21FN4O3S/c1-16-7-2-5-12-21(16)33-15-22-29-30-25(34-22)24(32)28-19-10-6-9-17(13-19)23(31)27-14-18-8-3-4-11-20(18)26/h2-13H,14-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyHZJFKMKYZASZKL-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.75
Rot. Bonds8

About N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332296) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332296
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC NameN-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1OCc1nnc(C(=O)Nc2cccc(C(=O)NCc3ccccc3F)c2)s1
InChIInChI=1S/C25H21FN4O3S/c1-16-7-2-5-12-21(16)33-15-22-29-30-25(34-22)24(32)28-19-10-6-9-17(13-19)23(31)27-14-18-8-3-4-11-20(18)26/h2-13H,14-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyHZJFKMKYZASZKL-UHFFFAOYSA-N
XLogP4.75
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332284
N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332292
N-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332663
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330006
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454
5-(methoxymethyl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332364
N-(3-chlorophenyl)-5-[[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319897
3-acetamido-N-[(2-fluorophenyl)methyl]benzamide
CID 8012881
N-[4-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46327515
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]benzamide
CID 8870626
ethyl N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9375024

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332296) is N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1OCc1nnc(C(=O)Nc2cccc(C(=O)NCc3ccccc3F)c2)s1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HZJFKMKYZASZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-16-7-2-5-12-21(16)33-15-22-29-30-25(34-22)24(32)28-19-10-6-9-17(13-19)23(31)27-14-18-8-3-4-11-20(18)26/h2-13H,14-15H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).