1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea

C18H21F3N4O2S — CID 146096563

IUPAC1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(CNC(=O)Nc1nnc(C2CCCO2)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O2S/c1-17(2,11-5-7-12(8-6-11)18(19,20)21)10-22-15(26)23-16-25-24-14(28-16)13-4-3-9-27-13/h5-8,13H,3-4,9-10H2,1-2H3,(H2,22,23,25,26)
InChIKeyCCJMXYHZZJQEKN-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.51
Rot. Bonds5

About 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea

1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 146096563) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID146096563
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(CNC(=O)Nc1nnc(C2CCCO2)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O2S/c1-17(2,11-5-7-12(8-6-11)18(19,20)21)10-22-15(26)23-16-25-24-14(28-16)13-4-3-9-27-13/h5-8,13H,3-4,9-10H2,1-2H3,(H2,22,23,25,26)
InChIKeyCCJMXYHZZJQEKN-UHFFFAOYSA-N
XLogP4.51
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-tert-butylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 19221296
2-(4-aminophenyl)-2-methyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 110451761
4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 39040742
N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 734593
4-ethyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 35540422
(2S)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 35570023
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 45154366
2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 84572068
3-methyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 16876533
3-methyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 42335736
4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
CID 16876319
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 19183928

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea (CID 146096563) is 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea is CC(C)(CNC(=O)Nc1nnc(C2CCCO2)s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is CCJMXYHZZJQEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-17(2,11-5-7-12(8-6-11)18(19,20)21)10-22-15(26)23-16-25-24-14(28-16)13-4-3-9-27-13/h5-8,13H,3-4,9-10H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 414.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 146096563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).