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

C21H32N4O5S — CID 24812274

IUPAC1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
SMILESCCCCS(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)CC1
InChIInChI=1S/C21H32N4O5S/c1-5-6-13-31(28,29)24-11-9-17(10-12-24)23(4)20(26)22-16-7-8-18-19(14-16)30-21(27)25(18)15(2)3/h7-8,14-15,17H,5-6,9-13H2,1-4H3,(H,22,26)
InChIKeyAZJLJVOYAGJGNW-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.23
Rot. Bonds7

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

1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea (PubChem CID 24812274) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea.

Molecular Properties

Compound Name1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
PubChem CID24812274
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
SMILESCCCCS(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)CC1
InChIInChI=1S/C21H32N4O5S/c1-5-6-13-31(28,29)24-11-9-17(10-12-24)23(4)20(26)22-16-7-8-18-19(14-16)30-21(27)25(18)15(2)3/h7-8,14-15,17H,5-6,9-13H2,1-4H3,(H,22,26)
InChIKeyAZJLJVOYAGJGNW-UHFFFAOYSA-N
XLogP3.23
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 24812176
1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea
CID 24812366
1-(1-cyclopentylsulfonylpiperidin-4-yl)-1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 24812368
4-ethyl-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)benzamide
CID 50820635
1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea
CID 160739803
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
CID 10138917
N-(4-chlorophenyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124902
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
1-butylsulfonyl-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide
CID 52511301
N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-phenylpropanamide
CID 50797257
N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124919

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea?
The IUPAC name of 1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea (CID 24812274) is 1-(1-butylsulfonylpiperidin-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-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea?
The canonical SMILES for 1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea is CCCCS(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)CC1.
What is the InChIKey of 1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea?
The InChIKey is AZJLJVOYAGJGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-5-6-13-31(28,29)24-11-9-17(10-12-24)23(4)20(26)22-16-7-8-18-19(14-16)30-21(27)25(18)15(2)3/h7-8,14-15,17H,5-6,9-13H2,1-4H3,(H,22,26).
What are the key properties of 1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea?
1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea has a molecular weight of 452.58 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea is sourced from PubChem (CID 24812274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).