1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea

C22H28FN5O4 — CID 55754127

IUPAC1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(C(=O)c2cc(C)no2)CC1
InChIInChI=1S/C22H28FN5O4/c1-3-4-18(25-22(31)24-14-16-5-7-17(23)8-6-16)20(29)27-9-11-28(12-10-27)21(30)19-13-15(2)26-32-19/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H2,24,25,31)
InChIKeyXQTAYISXZTYKMD-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.07
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea

1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea (PubChem CID 55754127) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
PubChem CID55754127
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(C(=O)c2cc(C)no2)CC1
InChIInChI=1S/C22H28FN5O4/c1-3-4-18(25-22(31)24-14-16-5-7-17(23)8-6-16)20(29)27-9-11-28(12-10-27)21(30)19-13-15(2)26-32-19/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H2,24,25,31)
InChIKeyXQTAYISXZTYKMD-UHFFFAOYSA-N
XLogP2.07
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]urea
CID 42933803
1-[(4-fluorophenyl)methyl]-3-[1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]urea
CID 42883941
1-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251312
1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
CID 112808098
1-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride
CID 119647170
2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55518440
1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride
CID 119541243
2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55518026
1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 55502915
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24640357
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(5-morpholin-4-yl-2-pyridinyl)pentanamide
CID 55549139
N-(2-acetamidoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 134057507

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea (CID 55754127) is 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(C(=O)c2cc(C)no2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea?
The InChIKey is XQTAYISXZTYKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-3-4-18(25-22(31)24-14-16-5-7-17(23)8-6-16)20(29)27-9-11-28(12-10-27)21(30)19-13-15(2)26-32-19/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H2,24,25,31).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea has a molecular weight of 445.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea is sourced from PubChem (CID 55754127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).