N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C18H14F3N3OS — CID 57056599

IUPACN-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@H](NC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)s1)c1ccccc1
InChIInChI=1S/C18H14F3N3OS/c1-11(12-5-3-2-4-6-12)22-15(25)17-24-23-16(26-17)13-7-9-14(10-8-13)18(19,20)21/h2-11H,1H3,(H,22,25)/t11-/m0/s1
InChIKeyTUAKQCYVARTBMV-NSHDSACASA-N
MW377.39 g/mol
LogP4.71
Rot. Bonds4

About N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 57056599) has the molecular formula C18H14F3N3OS and a molecular weight of 377.39 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID57056599
Molecular FormulaC18H14F3N3OS
Molecular Weight377.39 g/mol
Exact Mass377.08
IUPAC NameN-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@H](NC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)s1)c1ccccc1
InChIInChI=1S/C18H14F3N3OS/c1-11(12-5-3-2-4-6-12)22-15(25)17-24-23-16(26-17)13-7-9-14(10-8-13)18(19,20)21/h2-11H,1H3,(H,22,25)/t11-/m0/s1
InChIKeyTUAKQCYVARTBMV-NSHDSACASA-N
XLogP4.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 57056599) is N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is C[C@H](NC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)s1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is TUAKQCYVARTBMV-NSHDSACASA-N. The full InChI is InChI=1S/C18H14F3N3OS/c1-11(12-5-3-2-4-6-12)22-15(25)17-24-23-16(26-17)13-7-9-14(10-8-13)18(19,20)21/h2-11H,1H3,(H,22,25)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 377.39 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 57056599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).