N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C16H12F3N3OS2 — CID 56993245

IUPACN-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](NC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)s1)c1cccs1
InChIInChI=1S/C16H12F3N3OS2/c1-9(12-3-2-8-24-12)20-13(23)15-22-21-14(25-15)10-4-6-11(7-5-10)16(17,18)19/h2-9H,1H3,(H,20,23)/t9-/m1/s1
InChIKeyMHYIBUPUOUKWQX-SECBINFHSA-N
MW383.42 g/mol
LogP4.78
Rot. Bonds4

About N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 56993245) has the molecular formula C16H12F3N3OS2 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID56993245
Molecular FormulaC16H12F3N3OS2
Molecular Weight383.42 g/mol
Exact Mass383.04
IUPAC NameN-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](NC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)s1)c1cccs1
InChIInChI=1S/C16H12F3N3OS2/c1-9(12-3-2-8-24-12)20-13(23)15-22-21-14(25-15)10-4-6-11(7-5-10)16(17,18)19/h2-9H,1H3,(H,20,23)/t9-/m1/s1
InChIKeyMHYIBUPUOUKWQX-SECBINFHSA-N
XLogP4.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 56993245) is N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is C[C@@H](NC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)s1)c1cccs1.
What is the InChIKey of N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MHYIBUPUOUKWQX-SECBINFHSA-N. The full InChI is InChI=1S/C16H12F3N3OS2/c1-9(12-3-2-8-24-12)20-13(23)15-22-21-14(25-15)10-4-6-11(7-5-10)16(17,18)19/h2-9H,1H3,(H,20,23)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-thiophen-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 56993245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).