1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea

C21H30N4O4 — CID 24812176

IUPAC1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
SMILESCCCC(=O)N1CCC(N(C)C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)CC1
InChIInChI=1S/C21H30N4O4/c1-5-6-19(26)24-11-9-16(10-12-24)23(4)20(27)22-15-7-8-17-18(13-15)29-21(28)25(17)14(2)3/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,22,27)
InChIKeyOGPQLFBOUAXHFN-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.43
Rot. Bonds5

About 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea

1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea (PubChem CID 24812176) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea.

Molecular Properties

Compound Name1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
PubChem CID24812176
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
SMILESCCCC(=O)N1CCC(N(C)C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)CC1
InChIInChI=1S/C21H30N4O4/c1-5-6-19(26)24-11-9-16(10-12-24)23(4)20(27)22-15-7-8-17-18(13-15)29-21(28)25(17)14(2)3/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,22,27)
InChIKeyOGPQLFBOUAXHFN-UHFFFAOYSA-N
XLogP3.43
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 24812274
1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea
CID 24812366
4-ethyl-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)benzamide
CID 50820635
1-(1-cyclopentylsulfonylpiperidin-4-yl)-1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 24812368
N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-phenylpropanamide
CID 50797257
1-(4-chlorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 50797230
1-(3-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 50796699
2-(4-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)acetamide
CID 50797086
1-(2-ethoxyphenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 50797372
1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea
CID 160739803
6-fluoro-3-propan-2-yl-1,3-benzoxazol-2-one
CID 89210533
N-(4-chlorophenyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124902

Frequently Asked Questions

What is the IUPAC name of 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea?
The IUPAC name of 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea (CID 24812176) is 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea.
What is the SMILES notation for 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea?
The canonical SMILES for 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea is CCCC(=O)N1CCC(N(C)C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)CC1.
What is the InChIKey of 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea?
The InChIKey is OGPQLFBOUAXHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-5-6-19(26)24-11-9-16(10-12-24)23(4)20(27)22-15-7-8-17-18(13-15)29-21(28)25(17)14(2)3/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,22,27).
What are the key properties of 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea?
1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea has a molecular weight of 402.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea is sourced from PubChem (CID 24812176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).