1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

C11H17N3O4S — CID 94199776

IUPAC1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NC[C@H]2CCS(=O)(=O)C2)no1
InChIInChI=1S/C11H17N3O4S/c1-8-4-10(14-18-8)6-13-11(15)12-5-9-2-3-19(16,17)7-9/h4,9H,2-3,5-7H2,1H3,(H2,12,13,15)/t9-/m1/s1
InChIKeyYCFHXCSBHAPHHF-SECBINFHSA-N
MW287.34 g/mol
LogP0.22
Rot. Bonds4

About 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (PubChem CID 94199776) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
PubChem CID94199776
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NC[C@H]2CCS(=O)(=O)C2)no1
InChIInChI=1S/C11H17N3O4S/c1-8-4-10(14-18-8)6-13-11(15)12-5-9-2-3-19(16,17)7-9/h4,9H,2-3,5-7H2,1H3,(H2,12,13,15)/t9-/m1/s1
InChIKeyYCFHXCSBHAPHHF-SECBINFHSA-N
XLogP0.22
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea with MolForge

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Related Compounds

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94020812
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110610688
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94149449
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylurea
CID 110747518
1-[[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451556
1-[[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436856
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94178790
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1H-imidazole-2-carboxamide
CID 99960135
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1H-imidazole-2-carboxamide
CID 99960130

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (CID 94199776) is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The canonical SMILES for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is Cc1cc(CNC(=O)NC[C@H]2CCS(=O)(=O)C2)no1.
What is the InChIKey of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The InChIKey is YCFHXCSBHAPHHF-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-8-4-10(14-18-8)6-13-11(15)12-5-9-2-3-19(16,17)7-9/h4,9H,2-3,5-7H2,1H3,(H2,12,13,15)/t9-/m1/s1.
What are the key properties of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea has a molecular weight of 287.34 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is sourced from PubChem (CID 94199776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).