1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

C18H31N5O4S — CID 91906188

IUPAC1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C18H31N5O4S/c1-3-8-19-18(24)23(16-6-11-27-12-7-16)15-4-9-22(10-5-15)28(25,26)17-13-21(2)14-20-17/h13-16H,3-12H2,1-2H3,(H,19,24)
InChIKeyOKJZOKVCVOOJRJ-UHFFFAOYSA-N
MW413.54 g/mol
LogP1.17
Rot. Bonds6

About 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (PubChem CID 91906188) has the molecular formula C18H31N5O4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.

Molecular Properties

Compound Name1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
PubChem CID91906188
Molecular FormulaC18H31N5O4S
Molecular Weight413.54 g/mol
Exact Mass413.21
IUPAC Name1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C18H31N5O4S/c1-3-8-19-18(24)23(16-6-11-27-12-7-16)15-4-9-22(10-5-15)28(25,26)17-13-21(2)14-20-17/h13-16H,3-12H2,1-2H3,(H,19,24)
InChIKeyOKJZOKVCVOOJRJ-UHFFFAOYSA-N
XLogP1.17
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The IUPAC name of 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (CID 91906188) is 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.
What is the SMILES notation for 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The canonical SMILES for 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is CCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1.
What is the InChIKey of 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The InChIKey is OKJZOKVCVOOJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O4S/c1-3-8-19-18(24)23(16-6-11-27-12-7-16)15-4-9-22(10-5-15)28(25,26)17-13-21(2)14-20-17/h13-16H,3-12H2,1-2H3,(H,19,24).
What are the key properties of 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea has a molecular weight of 413.54 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is sourced from PubChem (CID 91906188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).