1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea

C17H18F3N3O2S — CID 178134819

IUPAC1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea
SMILESC[C@H](NC(=O)Nc1csc(-c2ccc(C(O)C(F)(F)F)cc2)n1)C1CC1
InChIInChI=1S/C17H18F3N3O2S/c1-9(10-2-3-10)21-16(25)23-13-8-26-15(22-13)12-6-4-11(5-7-12)14(24)17(18,19)20/h4-10,14,24H,2-3H2,1H3,(H2,21,23,25)/t9-,14?/m0/s1
InChIKeyJBYWVHJLUPQNDO-CUVJYRNJSA-N
MW385.41 g/mol
LogP4.33
Rot. Bonds5

About 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea

1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea (PubChem CID 178134819) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea
PubChem CID178134819
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea
SMILESC[C@H](NC(=O)Nc1csc(-c2ccc(C(O)C(F)(F)F)cc2)n1)C1CC1
InChIInChI=1S/C17H18F3N3O2S/c1-9(10-2-3-10)21-16(25)23-13-8-26-15(22-13)12-6-4-11(5-7-12)14(24)17(18,19)20/h4-10,14,24H,2-3H2,1H3,(H2,21,23,25)/t9-,14?/m0/s1
InChIKeyJBYWVHJLUPQNDO-CUVJYRNJSA-N
XLogP4.33
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223252
1-[1-[4-[3-(2,2-Difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219658
1-[1-[2-(2,2-Difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604035
1-[(1R)-1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604038
1-[(1S)-1-cyclopropylethyl]-3-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-4-yl]urea
CID 178134723
1-[(1S)-1-cyclopropylethyl]-3-[2-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-1,3-thiazol-4-yl]urea
CID 178134736
1-[(1S)-1-cyclopropylethyl]-3-[2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-1,3-thiazol-4-yl]urea
CID 178134747
N-cyclopropyl-N-[4-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 111382344
N-cyclopropyl-N-[4-[[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 111382367
1-[1-(2-Cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea
CID 166204309
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclopropyl)phenyl]phenyl]methyl]urea
CID 167101368
1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223076

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea?
The IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea (CID 178134819) is 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea is C[C@H](NC(=O)Nc1csc(-c2ccc(C(O)C(F)(F)F)cc2)n1)C1CC1.
What is the InChIKey of 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea?
The InChIKey is JBYWVHJLUPQNDO-CUVJYRNJSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-9(10-2-3-10)21-16(25)23-13-8-26-15(22-13)12-6-4-11(5-7-12)14(24)17(18,19)20/h4-10,14,24H,2-3H2,1H3,(H2,21,23,25)/t9-,14?/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea?
1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea has a molecular weight of 385.41 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 178134819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).