1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea

C15H16FN5OS — CID 95612502

IUPAC1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCNc1cccc(F)c1C#N)c1nccs1
InChIInChI=1S/C15H16FN5OS/c1-10(14-19-7-8-23-14)21-15(22)20-6-5-18-13-4-2-3-12(16)11(13)9-17/h2-4,7-8,10,18H,5-6H2,1H3,(H2,20,21,22)/t10-/m0/s1
InChIKeyHNMWDLDREIQMBS-JTQLQIEISA-N
MW333.39 g/mol
LogP2.63
Rot. Bonds6

About 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea

1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea (PubChem CID 95612502) has the molecular formula C15H16FN5OS and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
PubChem CID95612502
Molecular FormulaC15H16FN5OS
Molecular Weight333.39 g/mol
Exact Mass333.11
IUPAC Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCNc1cccc(F)c1C#N)c1nccs1
InChIInChI=1S/C15H16FN5OS/c1-10(14-19-7-8-23-14)21-15(22)20-6-5-18-13-4-2-3-12(16)11(13)9-17/h2-4,7-8,10,18H,5-6H2,1H3,(H2,20,21,22)/t10-/m0/s1
InChIKeyHNMWDLDREIQMBS-JTQLQIEISA-N
XLogP2.63
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
CID 104577319
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea
CID 86778688
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-pyrazol-1-ylacetamide
CID 47057637
2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 55843475
N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80540878
N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 55753887
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 55794068
(3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 94491367
2-fluoro-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]aniline
CID 96824348
2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373012

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea (CID 95612502) is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea is C[C@H](NC(=O)NCCNc1cccc(F)c1C#N)c1nccs1.
What is the InChIKey of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is HNMWDLDREIQMBS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16FN5OS/c1-10(14-19-7-8-23-14)21-15(22)20-6-5-18-13-4-2-3-12(16)11(13)9-17/h2-4,7-8,10,18H,5-6H2,1H3,(H2,20,21,22)/t10-/m0/s1.
What are the key properties of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 333.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 95612502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).