N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

C14H16F3N3OS — CID 38782443

IUPACN-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H16F3N3OS/c15-14(16,17)11-19-20-12(22-11)18-10(21)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H,18,20,21)
InChIKeyPOZHCKOOGOFMHH-UHFFFAOYSA-N
MW331.36 g/mol
LogP3.71
Rot. Bonds2

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

N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (PubChem CID 38782443) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
PubChem CID38782443
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC NameN-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H16F3N3OS/c15-14(16,17)11-19-20-12(22-11)18-10(21)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H,18,20,21)
InChIKeyPOZHCKOOGOFMHH-UHFFFAOYSA-N
XLogP3.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (CID 38782443) is N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is O=C(Nc1nnc(C(F)(F)F)s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is POZHCKOOGOFMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3OS/c15-14(16,17)11-19-20-12(22-11)18-10(21)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H,18,20,21).
What are the key properties of N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 331.36 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 38782443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).