2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide

C18H19F3N2OS2 — CID 169263153

IUPAC2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide
SMILESCC(C)(C)N1Cc2cc(C(=O)NCc3ccc(C(F)(F)F)cc3)sc2S1
InChIInChI=1S/C18H19F3N2OS2/c1-17(2,3)23-10-12-8-14(25-16(12)26-23)15(24)22-9-11-4-6-13(7-5-11)18(19,20)21/h4-8H,9-10H2,1-3H3,(H,22,24)
InChIKeyMHKNFASZMLBSQJ-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.32
Rot. Bonds3

About 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide

2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide (PubChem CID 169263153) has the molecular formula C18H19F3N2OS2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide
PubChem CID169263153
Molecular FormulaC18H19F3N2OS2
Molecular Weight400.49 g/mol
Exact Mass400.09
IUPAC Name2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide
SMILESCC(C)(C)N1Cc2cc(C(=O)NCc3ccc(C(F)(F)F)cc3)sc2S1
InChIInChI=1S/C18H19F3N2OS2/c1-17(2,3)23-10-12-8-14(25-16(12)26-23)15(24)22-9-11-4-6-13(7-5-11)18(19,20)21/h4-8H,9-10H2,1-3H3,(H,22,24)
InChIKeyMHKNFASZMLBSQJ-UHFFFAOYSA-N
XLogP5.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 27052442
4-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 107028783
N-[[4-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162630738
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67160968
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 82821771
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
5-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53158913
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
2-hydroxy-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31694167

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide (CID 169263153) is 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide is CC(C)(C)N1Cc2cc(C(=O)NCc3ccc(C(F)(F)F)cc3)sc2S1.
What is the InChIKey of 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide?
The InChIKey is MHKNFASZMLBSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2OS2/c1-17(2,3)23-10-12-8-14(25-16(12)26-23)15(24)22-9-11-4-6-13(7-5-11)18(19,20)21/h4-8H,9-10H2,1-3H3,(H,22,24).
What are the key properties of 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide?
2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[3,2-d][1,2]thiazole-5-carboxamide is sourced from PubChem (CID 169263153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).