1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea

C18H19FN4OS — CID 97261222

IUPAC1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea
SMILESCC[C@](C)(NC(=O)Nc1ccc(F)cc1-n1cccc1)c1nccs1
InChIInChI=1S/C18H19FN4OS/c1-3-18(2,16-20-8-11-25-16)22-17(24)21-14-7-6-13(19)12-15(14)23-9-4-5-10-23/h4-12H,3H2,1-2H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyBYIPIENZYNWRFR-SFHVURJKSA-N
MW358.44 g/mol
LogP4.52
Rot. Bonds5

About 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea

1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea (PubChem CID 97261222) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea
PubChem CID97261222
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea
SMILESCC[C@](C)(NC(=O)Nc1ccc(F)cc1-n1cccc1)c1nccs1
InChIInChI=1S/C18H19FN4OS/c1-3-18(2,16-20-8-11-25-16)22-17(24)21-14-7-6-13(19)12-15(14)23-9-4-5-10-23/h4-12H,3H2,1-2H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyBYIPIENZYNWRFR-SFHVURJKSA-N
XLogP4.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea with MolForge

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Related Compounds

2-hydroxy-2-phenyl-N-[2-(1,3-thiazol-2-yl)butan-2-yl]acetamide
CID 111539967
1-(pyridin-4-ylmethyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea
CID 97095551
2-chloro-N-[2-(1,3-thiazol-2-yl)butan-2-yl]acetamide
CID 146085866
5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid
CID 114131885
5-[2-(1,3-thiazol-2-yl)butan-2-ylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685730
3-chloro-2-methyl-N-[2-(1,3-thiazol-2-yl)butan-2-yl]benzamide
CID 166224655
4-amino-N-[2-(1,3-thiazol-2-yl)butan-2-yl]butanamide;dihydrochloride
CID 119892442
1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-(2-morpholin-4-ylpropyl)urea
CID 75449677
N-(4-fluoro-2-pyrrol-1-ylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 75506187
1-(4-fluorophenyl)-2-[2-(1,3-thiazol-2-yl)butan-2-ylamino]ethanol
CID 111496642
N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide
CID 119892445
2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 114131819

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea (CID 97261222) is 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea is CC[C@](C)(NC(=O)Nc1ccc(F)cc1-n1cccc1)c1nccs1.
What is the InChIKey of 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The InChIKey is BYIPIENZYNWRFR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-3-18(2,16-20-8-11-25-16)22-17(24)21-14-7-6-13(19)12-15(14)23-9-4-5-10-23/h4-12H,3H2,1-2H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea?
1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea has a molecular weight of 358.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-pyrrol-1-ylphenyl)-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 97261222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).