N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide

C23H16FN5OS — CID 44530874

IUPACN-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1
InChIInChI=1S/C23H16FN5OS/c1-13-21(31-29-28-13)23(30)25-18-7-3-5-15(11-18)14-4-2-6-16(10-14)22-26-19-9-8-17(24)12-20(19)27-22/h2-12H,1H3,(H,25,30)(H,26,27)
InChIKeySZBXBKGNJPRXKR-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.45
Rot. Bonds4

About N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide

N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 44530874) has the molecular formula C23H16FN5OS and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID44530874
Molecular FormulaC23H16FN5OS
Molecular Weight429.48 g/mol
Exact Mass429.11
IUPAC NameN-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1
InChIInChI=1S/C23H16FN5OS/c1-13-21(31-29-28-13)23(30)25-18-7-3-5-15(11-18)14-4-2-6-16(10-14)22-26-19-9-8-17(24)12-20(19)27-22/h2-12H,1H3,(H,25,30)(H,26,27)
InChIKeySZBXBKGNJPRXKR-UHFFFAOYSA-N
XLogP5.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide (CID 44530874) is N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1.
What is the InChIKey of N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is SZBXBKGNJPRXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5OS/c1-13-21(31-29-28-13)23(30)25-18-7-3-5-15(11-18)14-4-2-6-16(10-14)22-26-19-9-8-17(24)12-20(19)27-22/h2-12H,1H3,(H,25,30)(H,26,27).
What are the key properties of N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide?
N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 44530874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).