1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea

C19H22FN5O3S — CID 87755331

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)Cc1conc1CCO
InChIInChI=1S/C19H22FN5O3S/c1-25(9-14-11-28-24-17(14)5-6-26)10-16-12-29-19(22-16)23-18(27)21-8-13-3-2-4-15(20)7-13/h2-4,7,11-12,26H,5-6,8-10H2,1H3,(H2,21,22,23,27)
InChIKeyUFXADDBPQQOICK-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.76
Rot. Bonds9

About 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea

1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 87755331) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID87755331
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)Cc1conc1CCO
InChIInChI=1S/C19H22FN5O3S/c1-25(9-14-11-28-24-17(14)5-6-26)10-16-12-29-19(22-16)23-18(27)21-8-13-3-2-4-15(20)7-13/h2-4,7,11-12,26H,5-6,8-10H2,1H3,(H2,21,22,23,27)
InChIKeyUFXADDBPQQOICK-UHFFFAOYSA-N
XLogP2.76
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 25206308
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcyclopentanecarboxamide
CID 87095190
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyrazine-2-carboxamide
CID 25206964
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 25206797
3,6-dichloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethylpyridazine-4-carboxamide
CID 87095254
thiadiazol-4-yl N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
CID 130221863
1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 86661301
4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 87095221
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 87095634
N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 87095299
3-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-6-methoxy-N-methylpyridazine-4-carboxamide
CID 86661317
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 87095207

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea (CID 87755331) is 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea is CN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)Cc1conc1CCO.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is UFXADDBPQQOICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-25(9-14-11-28-24-17(14)5-6-26)10-16-12-29-19(22-16)23-18(27)21-8-13-3-2-4-15(20)7-13/h2-4,7,11-12,26H,5-6,8-10H2,1H3,(H2,21,22,23,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 419.48 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87755331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).