1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea

C16H21N3O3S — CID 71982809

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea
SMILESCS(=O)c1cccc(NC(=O)NCc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)13-9-17-14(22-13)10-18-15(20)19-11-6-5-7-12(8-11)23(4)21/h5-9H,10H2,1-4H3,(H2,18,19,20)
InChIKeyOJWHPSDEKOFWCR-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.03
Rot. Bonds4

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea (PubChem CID 71982809) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea
PubChem CID71982809
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea
SMILESCS(=O)c1cccc(NC(=O)NCc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)13-9-17-14(22-13)10-18-15(20)19-11-6-5-7-12(8-11)23(4)21/h5-9H,10H2,1-4H3,(H2,18,19,20)
InChIKeyOJWHPSDEKOFWCR-UHFFFAOYSA-N
XLogP3.03
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea
CID 71865812
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methylsulfinylphenyl)urea
CID 71982682
1-[3-[(S)-methylsulfinyl]phenyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97214594
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99777248
1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 86962676
1-(3-methoxyphenyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 86924588
2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111594547
2-(3-methylsulfinylanilino)-2-oxoacetic acid
CID 21442505
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea
CID 59380965
N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide
CID 95773556
1-(3-acetylphenyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 61481423

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea (CID 71982809) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea is CS(=O)c1cccc(NC(=O)NCc2ncc(C(C)(C)C)o2)c1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea?
The InChIKey is OJWHPSDEKOFWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-16(2,3)13-9-17-14(22-13)10-18-15(20)19-11-6-5-7-12(8-11)23(4)21/h5-9H,10H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea has a molecular weight of 335.43 g/mol, XLogP of 3.03, 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-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea is sourced from PubChem (CID 71982809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).