1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea

C17H31N3O3S — CID 118486686

IUPAC1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea
SMILESCC(C)(CNC(=O)NC1=CC(C(C)(C)C)NO1)SC1CCOCC1
InChIInChI=1S/C17H31N3O3S/c1-16(2,3)13-10-14(23-20-13)19-15(21)18-11-17(4,5)24-12-6-8-22-9-7-12/h10,12-13,20H,6-9,11H2,1-5H3,(H2,18,19,21)
InChIKeyLVTWCSTTZYUHFA-UHFFFAOYSA-N
MW357.52 g/mol
LogP2.77
Rot. Bonds5

About 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea

1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea (PubChem CID 118486686) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea
PubChem CID118486686
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Name1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea
SMILESCC(C)(CNC(=O)NC1=CC(C(C)(C)C)NO1)SC1CCOCC1
InChIInChI=1S/C17H31N3O3S/c1-16(2,3)13-10-14(23-20-13)19-15(21)18-11-17(4,5)24-12-6-8-22-9-7-12/h10,12-13,20H,6-9,11H2,1-5H3,(H2,18,19,21)
InChIKeyLVTWCSTTZYUHFA-UHFFFAOYSA-N
XLogP2.77
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea with MolForge

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Related Compounds

2-methyl-2-(oxan-4-ylsulfanyl)propanehydrazide
CID 163881817
N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 91418330
1-(2-ethoxyphenyl)-3-(oxan-4-ylmethyl)urea
CID 108912943
1-(oxan-4-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108912803
2-methyl-2-[5-[[2-methyl-2-(oxan-4-ylsulfanyl)propanoyl]amino]-1,2-oxazol-3-yl]propanamide
CID 143964708
2-methyl-2-(oxan-4-ylsulfanyl)-N-[3-(oxolan-3-yl)-1,2-oxazol-5-yl]propanamide
CID 90801928
N-[2-methyl-2-(oxan-4-yl)propyl]carbamoyl bromide
CID 115194315
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912758
1-[(2R)-2-hydroxy-2-methyl-4-phenylbutyl]-3-(oxan-4-yl)urea
CID 100676097
N-[2-methyl-2-(oxan-4-yl)propyl]azetidine-3-carboxamide
CID 115159157
N-[2-methyl-2-(oxan-4-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 136566826
N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 123789238

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea?
The IUPAC name of 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea (CID 118486686) is 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea?
The canonical SMILES for 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea is CC(C)(CNC(=O)NC1=CC(C(C)(C)C)NO1)SC1CCOCC1.
What is the InChIKey of 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea?
The InChIKey is LVTWCSTTZYUHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3S/c1-16(2,3)13-10-14(23-20-13)19-15(21)18-11-17(4,5)24-12-6-8-22-9-7-12/h10,12-13,20H,6-9,11H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea?
1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea has a molecular weight of 357.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea is sourced from PubChem (CID 118486686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).