1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea

C16H27N3O3S — CID 96951648

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea
SMILESCC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C16H27N3O3S/c1-5-23(21)12-9-7-6-8-11(12)17-15(20)18-14-10-13(22-19-14)16(2,3)4/h10-12H,5-9H2,1-4H3,(H2,17,18,19,20)/t11-,12+,23-/m0/s1
InChIKeyXLJUSBADZJHOGB-BAGVQZLWSA-N
MW341.48 g/mol
LogP3.17
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea (PubChem CID 96951648) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea
PubChem CID96951648
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea
SMILESCC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C16H27N3O3S/c1-5-23(21)12-9-7-6-8-11(12)17-15(20)18-14-10-13(22-19-14)16(2,3)4/h10-12H,5-9H2,1-4H3,(H2,17,18,19,20)/t11-,12+,23-/m0/s1
InChIKeyXLJUSBADZJHOGB-BAGVQZLWSA-N
XLogP3.17
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea with MolForge

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea
CID 71974993
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
CID 111976377
CID 58990227
CID 58990227
methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]acetate
CID 13489713
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926281
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071
N-(5-tert-butyl-1,2-oxazol-3-yl)-1-propylsulfinylazetidine-2-carboxamide
CID 135291988
N-(2-ethylsulfinylcyclohexyl)-2-hydroxycyclopentane-1-carboxamide
CID 110016149
(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 6453261
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111474555
propan-2-yl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]acetate
CID 110191733
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea
CID 59380965

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea (CID 96951648) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea is CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1cc(C(C)(C)C)on1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea?
The InChIKey is XLJUSBADZJHOGB-BAGVQZLWSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-5-23(21)12-9-7-6-8-11(12)17-15(20)18-14-10-13(22-19-14)16(2,3)4/h10-12H,5-9H2,1-4H3,(H2,17,18,19,20)/t11-,12+,23-/m0/s1.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea has a molecular weight of 341.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(1S,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]urea is sourced from PubChem (CID 96951648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).