N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide

C20H16FN5OS — CID 46981908

IUPACN-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide
SMILESO=C(Nc1nnc(Cc2cccc(F)c2)s1)c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C20H16FN5OS/c21-17-6-2-3-14(10-17)11-18-24-25-20(28-18)23-19(27)16-5-1-4-15(9-16)12-26-8-7-22-13-26/h1-10,13H,11-12H2,(H,23,25,27)
InChIKeyISYDRWOUWBMMKS-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.77
Rot. Bonds6

About N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide

N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide (PubChem CID 46981908) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide
PubChem CID46981908
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC NameN-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide
SMILESO=C(Nc1nnc(Cc2cccc(F)c2)s1)c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C20H16FN5OS/c21-17-6-2-3-14(10-17)11-18-24-25-20(28-18)23-19(27)16-5-1-4-15(9-16)12-26-8-7-22-13-26/h1-10,13H,11-12H2,(H,23,25,27)
InChIKeyISYDRWOUWBMMKS-UHFFFAOYSA-N
XLogP3.77
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide (CID 46981908) is N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide is O=C(Nc1nnc(Cc2cccc(F)c2)s1)c1cccc(Cn2ccnc2)c1.
What is the InChIKey of N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide?
The InChIKey is ISYDRWOUWBMMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS/c21-17-6-2-3-14(10-17)11-18-24-25-20(28-18)23-19(27)16-5-1-4-15(9-16)12-26-8-7-22-13-26/h1-10,13H,11-12H2,(H,23,25,27).
What are the key properties of N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide?
N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide has a molecular weight of 393.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 46981908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).