N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide

C20H20F3N3OS — CID 4193750

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3N3OS/c21-20(22,23)15-4-2-1-3-14(15)16(27)24-18-26-25-17(28-18)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2,(H,24,26,27)
InChIKeyDZMKEOBJWFYILI-UHFFFAOYSA-N
MW407.46 g/mol
LogP5.28
Rot. Bonds3

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 4193750) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID4193750
Molecular FormulaC20H20F3N3OS
Molecular Weight407.46 g/mol
Exact Mass407.13
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3N3OS/c21-20(22,23)15-4-2-1-3-14(15)16(27)24-18-26-25-17(28-18)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2,(H,24,26,27)
InChIKeyDZMKEOBJWFYILI-UHFFFAOYSA-N
XLogP5.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (CID 4193750) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is DZMKEOBJWFYILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS/c21-20(22,23)15-4-2-1-3-14(15)16(27)24-18-26-25-17(28-18)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2,(H,24,26,27).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 407.46 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 4193750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).