2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

C25H21F2N5O2S — CID 67557317

IUPAC2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C#N)cc2)sc1C(=O)NC(C)C(O)(Cn1ccnc1)c1ccc(F)cc1F
InChIInChI=1S/C25H21F2N5O2S/c1-15-22(35-24(30-15)18-5-3-17(12-28)4-6-18)23(33)31-16(2)25(34,13-32-10-9-29-14-32)20-8-7-19(26)11-21(20)27/h3-11,14,16,34H,13H2,1-2H3,(H,31,33)
InChIKeyZFDBQWBMZKXSJD-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.17
Rot. Bonds7

About 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 67557317) has the molecular formula C25H21F2N5O2S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID67557317
Molecular FormulaC25H21F2N5O2S
Molecular Weight493.54 g/mol
Exact Mass493.14
IUPAC Name2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C#N)cc2)sc1C(=O)NC(C)C(O)(Cn1ccnc1)c1ccc(F)cc1F
InChIInChI=1S/C25H21F2N5O2S/c1-15-22(35-24(30-15)18-5-3-17(12-28)4-6-18)23(33)31-16(2)25(34,13-32-10-9-29-14-32)20-8-7-19(26)11-21(20)27/h3-11,14,16,34H,13H2,1-2H3,(H,31,33)
InChIKeyZFDBQWBMZKXSJD-UHFFFAOYSA-N
XLogP4.17
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-cyanophenyl)-N-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 5480221
2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid
CID 67556378
2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42536427
(2R,3R)-3-amino-2-(2,4-difluorophenyl)-1-imidazol-1-ylbutan-2-ol
CID 10659450
3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 10672607
2-(4-cyanophenyl)-N'-(6-fluoro-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 118064709
N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 67557282
2-(4-ethylphenyl)-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 166188297
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
CID 57206594
(2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 51663849
5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 15723979
2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide
CID 54454188

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 67557317) is 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(C#N)cc2)sc1C(=O)NC(C)C(O)(Cn1ccnc1)c1ccc(F)cc1F.
What is the InChIKey of 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZFDBQWBMZKXSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2S/c1-15-22(35-24(30-15)18-5-3-17(12-28)4-6-18)23(33)31-16(2)25(34,13-32-10-9-29-14-32)20-8-7-19(26)11-21(20)27/h3-11,14,16,34H,13H2,1-2H3,(H,31,33).
What are the key properties of 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-[3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 67557317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).