1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea

C18H28N4O3 — CID 129341980

IUPAC1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCC(C)c1noc([C@H](NC(=O)N[C@@H]2C=CCCC2)C2CCOCC2)n1
InChIInChI=1S/C18H28N4O3/c1-12(2)16-21-17(25-22-16)15(13-8-10-24-11-9-13)20-18(23)19-14-6-4-3-5-7-14/h4,6,12-15H,3,5,7-11H2,1-2H3,(H2,19,20,23)/t14-,15-/m1/s1
InChIKeyZRMHWXFMYRHNIU-HUUCEWRRSA-N
MW348.45 g/mol
LogP3.07
Rot. Bonds5

About 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea

1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea (PubChem CID 129341980) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
PubChem CID129341980
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCC(C)c1noc([C@H](NC(=O)N[C@@H]2C=CCCC2)C2CCOCC2)n1
InChIInChI=1S/C18H28N4O3/c1-12(2)16-21-17(25-22-16)15(13-8-10-24-11-9-13)20-18(23)19-14-6-4-3-5-7-14/h4,6,12-15H,3,5,7-11H2,1-2H3,(H2,19,20,23)/t14-,15-/m1/s1
InChIKeyZRMHWXFMYRHNIU-HUUCEWRRSA-N
XLogP3.07
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclohex-2-en-1-yl-3-[oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 128992411
1-(dicyclopropylmethyl)-3-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 129337744
1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 129342076
N-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopentene-1-carboxamide
CID 129326932
N-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 129329023
N-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
CID 129471841
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 128967384
1-hydroxy-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopentane-1-carboxamide
CID 129326237
1-(1-methylpyrazol-3-yl)-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 129473295
1-(3-methyl-4-pyridinyl)-3-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 129477625
1-(4-methyl-3-pyridinyl)-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 129339097
1-(5-fluoro-2-pyridinyl)-3-[oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 129006008

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea?
The IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea (CID 129341980) is 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea is CC(C)c1noc([C@H](NC(=O)N[C@@H]2C=CCCC2)C2CCOCC2)n1.
What is the InChIKey of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea?
The InChIKey is ZRMHWXFMYRHNIU-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(2)16-21-17(25-22-16)15(13-8-10-24-11-9-13)20-18(23)19-14-6-4-3-5-7-14/h4,6,12-15H,3,5,7-11H2,1-2H3,(H2,19,20,23)/t14-,15-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea?
1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea has a molecular weight of 348.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea is sourced from PubChem (CID 129341980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).