1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea

C16H18Cl2N4O3 — CID 2798113

IUPAC1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)NC(C)(C)C
InChIInChI=1S/C16H18Cl2N4O3/c1-8-11(14(23)20-21-15(24)19-16(2,3)4)13(22-25-8)12-9(17)6-5-7-10(12)18/h5-7H,1-4H3,(H,20,23)(H2,19,21,24)
InChIKeyJLJSHNPZDOJFRC-UHFFFAOYSA-N
MW385.25 g/mol
LogP3.70
Rot. Bonds2

About 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea

1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea (PubChem CID 2798113) has the molecular formula C16H18Cl2N4O3 and a molecular weight of 385.25 g/mol. Its IUPAC name is 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
PubChem CID2798113
Molecular FormulaC16H18Cl2N4O3
Molecular Weight385.25 g/mol
Exact Mass384.08
IUPAC Name1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)NC(C)(C)C
InChIInChI=1S/C16H18Cl2N4O3/c1-8-11(14(23)20-21-15(24)19-16(2,3)4)13(22-25-8)12-9(17)6-5-7-10(12)18/h5-7H,1-4H3,(H,20,23)(H2,19,21,24)
InChIKeyJLJSHNPZDOJFRC-UHFFFAOYSA-N
XLogP3.70
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea
CID 9425522
3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,1-diphenylurea
CID 3695427
N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide
CID 4617530
3-(2-chloro-6-fluorophenyl)-5-methyl-N'-[4-(trifluoromethyl)benzoyl]-1,2-oxazole-4-carbohydrazide
CID 2814674
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
N-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 714929
3-(2,6-dichlorophenyl)-5-methyl-N-pentan-2-yl-1,2-oxazole-4-carboxamide
CID 2886297
3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide
CID 10138847
3-(2,6-dichlorophenyl)-5-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazole-4-carboxamide
CID 5070431
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea?
The IUPAC name of 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea (CID 2798113) is 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea.
What is the SMILES notation for 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea?
The canonical SMILES for 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea?
The InChIKey is JLJSHNPZDOJFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3/c1-8-11(14(23)20-21-15(24)19-16(2,3)4)13(22-25-8)12-9(17)6-5-7-10(12)18/h5-7H,1-4H3,(H,20,23)(H2,19,21,24).
What are the key properties of 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea?
1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea has a molecular weight of 385.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea is sourced from PubChem (CID 2798113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).